WebMO Job Summary
597640: C6H12, Optimize + Vib Freq - Gaussian
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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
6
H
12
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-235.880402825 Hartree
ZPE
0.171102 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-235.703578 Hartree
Enthalpy
-235.702634 Hartree
Free Energy
-235.738108 Hartree
C
v
22.714 cal/mol-K
Entropy
74.663 cal/mol-K
Dipole Moment
0.0000 Debye
Server
short (2336282)
CPU time
356.6 sec
Geometry Sequence Energies
Step
Energy
0
-235.878014042
1
-235.880450054
2
-235.880456290
3
-235.880402825
4
-235.880402825
5
-235.880402825
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.28142
0.14281279885
b
4.27931
0.14274241682
c
2.44152
0.08144034097
Partial Charges
Atom
Symbol
Charge
1
C
-0.254120
2
C
-0.254357
3
C
-0.254128
4
C
-0.254120
5
C
-0.254357
6
C
-0.254128
7
H
0.128141
8
H
0.126047
9
H
0.126082
10
H
0.128164
11
H
0.128131
12
H
0.126040
13
H
0.126047
14
H
0.128141
15
H
0.128164
16
H
0.126082
17
H
0.128131
18
H
0.126040
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
225.2025
0.0219
2
A
230.7762
0.0213
3
A
377.5852
0.0000
4
A
427.9238
0.0000
5
A
431.2321
0.0000
6
A
522.3094
0.4892
7
A
799.9176
0.0000
8
A
801.0239
0.0000
9
A
808.6094
0.0000
10
A
868.1288
1.0855
11
A
871.5973
1.0918
12
A
927.0410
2.0489
13
A
927.5225
2.0528
14
A
1040.5676
0.0000
15
A
1042.9213
0.0000
16
A
1050.4972
1.4872
17
A
1082.1075
0.0000
18
A
1104.6710
0.0002
19
A
1140.4958
0.0000
20
A
1195.1861
0.0000
21
A
1298.9963
3.0727
22
A
1300.1621
3.0870
23
A
1305.0384
0.0000
24
A
1305.9415
0.0000
25
A
1363.9683
0.0000
26
A
1393.1219
0.0109
27
A
1398.8992
0.0000
28
A
1400.0003
0.0000
29
A
1403.3731
3.1367
30
A
1404.6924
3.1356
31
A
1511.0808
0.0000
32
A
1511.6486
0.0000
33
A
1518.0163
2.6709
34
A
1518.7894
2.6338
35
A
1522.0675
11.1664
36
A
1539.2577
0.0000
37
A
3015.6471
29.3953
38
A
3015.9945
29.6213
39
A
3018.6443
0.0000
40
A
3021.4014
0.0000
41
A
3021.7308
0.0000
42
A
3025.3050
70.4140
43
A
3065.8239
122.2298
44
A
3066.0553
122.4934
45
A
3068.6574
0.0000
46
A
3068.8147
0.0000
47
A
3069.6307
0.0000
48
A
3077.1376
154.6778
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
We make a living by what we get, we make a life by what we give. -- Sir Winston Churchill