WebMO Job Summary
648714: C7H12 Cs, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
7
H
12
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-273.952420891 Hartree
ZPE
0.174710 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-273.771809 Hartree
Enthalpy
-273.770865 Hartree
Free Energy
-273.807430 Hartree
C
v
23.295 cal/mol-K
Entropy
76.957 cal/mol-K
Dipole Moment
0.3020 Debye
Server
batch (661985)
CPU time
960.2 sec
Geometry Sequence Energies
Step
Energy
0
-273.950391593
1
-273.952387148
2
-273.952418702
3
-273.952420891
4
-273.952420891
5
-273.952420891
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.34755
0.14501865821
b
2.19134
0.07309523444
c
1.52421
0.05084217295
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
-264.6857
0.0019
2
A"
-125.9083
0.3028
3
A"
173.5788
1.0188
4
A"
237.1235
1.1882
5
A'
334.8685
0.3676
6
A"
418.1607
2.0751
7
A'
454.7653
0.1789
8
A'
534.0095
0.0693
9
A'
711.6141
0.1175
10
A"
730.0582
6.0727
11
A"
812.0867
2.3895
12
A'
824.8309
0.0883
13
A"
846.6030
1.0973
14
A'
901.1293
1.4984
15
A'
930.2650
1.2392
16
A"
982.8638
5.4834
17
A'
1046.2558
2.1775
18
A"
1065.4531
0.4203
19
A"
1098.0094
0.7360
20
A'
1099.2639
1.9792
21
A'
1166.0501
2.6309
22
A'
1181.7993
3.1985
23
A"
1248.7739
0.6631
24
A"
1278.6346
0.0435
25
A"
1314.8849
0.1864
26
A'
1318.7276
0.2054
27
A"
1321.8851
0.0020
28
A'
1366.7841
0.8472
29
A'
1397.7087
4.1237
30
A'
1405.2865
1.1325
31
A'
1424.0426
1.3665
32
A'
1443.7501
1.4115
33
A"
1509.0598
7.4325
34
A'
1509.8894
0.1454
35
A'
1513.2249
0.4627
36
A'
1524.7125
4.6763
37
A'
1533.7079
1.2229
38
A'
1556.3145
0.8143
39
A'
1777.1250
1.4517
40
A'
3004.5173
35.2342
41
A'
3009.1896
39.7551
42
A"
3019.4033
13.5415
43
A'
3022.1648
61.3777
44
A"
3022.5119
25.0922
45
A'
3051.0639
42.2902
46
A"
3063.9322
31.8467
47
A'
3068.1879
64.2214
48
A"
3074.9766
0.1774
49
A"
3102.7140
71.7916
50
A'
3117.1034
20.8760
51
A'
3139.5586
39.5901
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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