WebMO Job Summary
611206: 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
C2H
Basis
6-31G(d)
RB3LYP Energy
-312.02639514 Hartree
ZPE
0.180642 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-311.838098 Hartree
Enthalpy
-311.837154 Hartree
Free Energy
-311.876991 Hartree
C
v
29.666 cal/mol-K
Entropy
83.845 cal/mol-K
Dipole Moment
0.0000 Debye
Server
short (2773604)
CPU time
507.1 sec
Geometry Sequence Energies
Step
Energy
0
-312.021803558
1
-312.026156241
2
-312.026348560
3
-312.026387646
4
-312.026393073
5
-312.026395140
6
-312.026395140
7
-312.026395140
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.50777
0.08365020310
b
2.32280
0.07748026803
c
1.33289
0.04446042468
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
BU
83.6289
0.1319
2
AU
175.8203
0.0070
3
AG
197.9801
0.0000
4
BG
204.0865
0.0000
5
AG
308.2576
0.0000
6
BU
410.9824
3.5184
7
AU
457.7662
0.0157
8
BG
514.1609
0.0000
9
BG
633.6843
0.0000
10
AU
653.3224
4.0792
11
AG
707.1060
0.0000
12
AG
748.8803
0.0000
13
BU
759.5165
67.2998
14
AU
823.5675
0.4860
15
BU
884.9609
0.6657
16
BU
945.9029
4.8502
17
AU
981.0520
0.0837
18
BG
991.4067
0.0000
19
AG
1006.2017
0.0000
20
AG
1025.3571
0.0000
21
BG
1029.4374
0.0000
22
AU
1039.9859
3.1932
23
BG
1045.0480
0.0000
24
AU
1113.0891
1.3595
25
BU
1201.2808
0.4717
26
BG
1237.3601
0.0000
27
AG
1244.2357
0.0000
28
AU
1290.1973
16.5950
29
BU
1304.6902
0.4764
30
AG
1307.0402
0.0000
31
AU
1354.8614
0.5545
32
AG
1358.6969
0.0000
33
BG
1367.8692
0.0000
34
BU
1380.1239
4.3846
35
AU
1439.6602
0.8229
36
BG
1444.8386
0.0000
37
AU
1515.2202
1.6182
38
BG
1517.5272
0.0000
39
AG
1520.1370
0.0000
40
BU
1527.0780
13.5164
41
BU
1732.8041
5.8002
42
AG
1738.2246
0.0000
43
AU
3036.9020
32.4526
44
AG
3037.8287
0.0000
45
BU
3038.8312
75.2121
46
BG
3040.5796
0.0000
47
BG
3076.0524
0.0000
48
BU
3076.2735
23.2955
49
AU
3084.7545
107.7789
50
AG
3086.9847
0.0000
51
BG
3135.4378
0.0000
52
AU
3135.9454
28.7007
53
BU
3159.4756
104.1902
54
AG
3160.7601
0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
I think that all right-thinking people in this country are sick and tired of being told that ordinary, decent people are fed up in this country with being sick and tired. I'm certainly not! But I'm sick and tired of being told that I am! -- Monty Python