WebMO Job Summary
2888: C10H8, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry
C
10
H
8
Symmetry
D2H
Basis
6-311+G(2d,p)
RB3LYP Energy
-385.999657123 Hartree
ZPE
0.146751 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-385.846065 Hartree
Enthalpy
-385.845121 Hartree
Free Energy
-385.882825 Hartree
C
v
28.971 cal/mol-K
Entropy
79.355 cal/mol-K
Dipole Moment
0.0000 Debye
Server
pauling.cs.moravian.edu (9673)
CPU time
3570.1 sec
Geometry Sequence Energies
Step
Energy
0
-385.998524358
1
-385.999592941
2
-385.999649859
3
-385.999657123
4
-385.999657123
5
-385.999657123
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.13673
0.10463005043
b
1.23768
0.04128456093
c
0.88750
0.02960381345
Partial Charges
Atom
Symbol
Charge
1
C
-0.148932
2
C
-0.167934
3
C
-0.167934
4
C
-0.148932
5
C
0.295287
6
C
-0.148932
7
C
-0.167934
8
C
-0.167934
9
C
-0.148932
10
C
0.295287
11
H
0.085523
12
H
0.083699
13
H
0.083699
14
H
0.085523
15
H
0.085523
16
H
0.083699
17
H
0.083699
18
H
0.085523
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
B3U
171.5129
2.6776
2
AU
184.7046
0.0000
3
B1U
366.2296
1.5241
4
B1G
394.7322
0.0000
5
B2G
476.9226
0.0000
6
B3U
485.4388
22.8040
7
B3G
519.5297
0.0000
8
AG
519.8945
0.0000
9
AU
635.3874
0.0000
10
B2U
637.4887
3.3044
11
B1G
724.4252
0.0000
12
AG
772.9248
0.0000
13
B2G
780.0206
0.0000
14
B3U
795.3987
119.0199
15
B1U
810.5727
0.2256
16
AU
843.7449
0.0000
17
B2G
893.0236
0.0000
18
B1G
954.0794
0.0000
19
B3G
955.9394
0.0000
20
B3U
973.0691
3.7867
21
AU
985.2066
0.0000
22
B2G
990.2422
0.0000
23
B2U
1033.3094
8.5994
24
AG
1044.2817
0.0000
25
B1U
1153.3292
4.9018
26
B2U
1168.0305
0.8519
27
B3G
1172.2304
0.0000
28
AG
1187.8427
0.0000
29
B2U
1230.3916
0.5255
30
B3G
1273.5829
0.0000
31
B1U
1290.0444
6.5786
32
B2U
1389.2966
0.5567
33
AG
1390.5990
0.0000
34
B1U
1423.9307
4.0291
35
B3G
1493.6081
0.0000
36
AG
1495.4386
0.0000
37
B2U
1548.1247
8.2089
38
AG
1609.5958
0.0000
39
B1U
1637.1894
3.0552
40
B3G
1665.3941
0.0000
41
B3G
3153.7180
0.0000
42
B1U
3155.5074
5.3121
43
B2U
3157.5615
0.7641
44
AG
3160.9026
0.0000
45
B3G
3171.1976
0.0000
46
B1U
3172.4213
51.6757
47
B2U
3183.6422
38.0351
48
AG
3184.5856
0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IT PROBABLY IS NOT POSSIBLE FOR A SCIENTIST TO INTERROGATE NATURE FROM A WHOLLY DISINTERESTED VIEWPOINT. EVEN IF HE HAS NO PARTICULAR AXE TO GRIND, HE IS LIKELY TO HAVE A DISTINCTIVE WAY OF VIEWING NATURE. -- JOHN LOSEE