WebMO Job Summary
610486: C8H12, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
8
H
12
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-312.045718008 Hartree
ZPE
0.179412 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-311.858455 Hartree
Enthalpy
-311.857511 Hartree
Free Energy
-311.897904 Hartree
C
v
30.945 cal/mol-K
Entropy
85.014 cal/mol-K
Dipole Moment
0.3063 Debye
Server
default (2766609)
CPU time
1890.5 sec
Geometry Sequence Energies
Step
Energy
0
-312.030871624
1
-312.044515039
2
-312.045552752
3
-312.045699379
4
-312.045714412
5
-312.045717477
6
-312.045718008
7
-312.045718008
8
-312.045718008
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.88891
0.09636366503
b
2.07037
0.06906010958
c
1.45719
0.04860662639
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
113.1210
0.1370
2
A
196.3267
0.1190
3
A
239.9742
0.0459
4
A
252.0448
0.0196
5
A
297.9348
0.0108
6
A
326.5411
0.1518
7
A
391.2115
0.9563
8
A
460.4084
4.2848
9
A
494.9871
3.8560
10
A
580.2876
2.4030
11
A
644.0540
2.3034
12
A
707.5515
35.6332
13
A
751.5993
11.6183
14
A
795.9449
1.8938
15
A
842.6652
0.6677
16
A
928.4023
3.9670
17
A
939.0670
2.1293
18
A
973.0517
0.5057
19
A
982.2302
1.2210
20
A
988.6403
1.1710
21
A
1003.2893
3.2159
22
A
1034.2330
2.2968
23
A
1101.0934
4.5148
24
A
1108.0837
2.2190
25
A
1138.9906
0.7194
26
A
1164.3380
0.8426
27
A
1212.3250
1.2898
28
A
1225.9013
1.7827
29
A
1324.1599
1.8094
30
A
1332.5407
3.1112
31
A
1354.4200
1.0481
32
A
1375.3136
2.8053
33
A
1410.2985
2.0289
34
A
1428.9142
3.8059
35
A
1436.9897
1.9403
36
A
1460.0624
0.8582
37
A
1522.4333
3.2357
38
A
1525.8727
6.3614
39
A
1530.1999
5.8047
40
A
1541.5685
0.3275
41
A
1653.1952
1.2024
42
A
1719.9675
0.7413
43
A
2952.5860
30.2199
44
A
3029.8558
30.4712
45
A
3044.8571
26.4704
46
A
3050.2889
29.6979
47
A
3107.0118
32.4171
48
A
3112.0808
26.9615
49
A
3118.5668
31.0854
50
A
3125.9042
26.8285
51
A
3160.3808
4.5152
52
A
3165.3325
3.5416
53
A
3181.9090
53.0905
54
A
3193.6760
31.8561
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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