WebMO Job Summary
515457: C14H12 trans stilbene, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
14
H
12
Symmetry
C2H
Basis
6-31G(d)
RB3LYP Energy
-540.709978482 Hartree
ZPE
0.215307 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-540.483335 Hartree
Enthalpy
-540.482391 Hartree
Free Energy
-540.534553 Hartree
C
v
44.533 cal/mol-K
Entropy
109.785 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (528497)
CPU time
1795.5 sec
Geometry Sequence Energies
Step
Energy
0
-540.688035822
1
-540.708152049
2
-540.709731020
3
-540.709973439
4
-540.709978482
5
-540.709978482
6
-540.709978482
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.71528
0.09057199164
b
0.26132
0.00871669694
c
0.23838
0.00795150090
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
AU
5.5905
0.0001
2
AU
58.6229
0.3547
3
BG
68.2916
0.0000
4
BU
81.1470
0.2410
5
AG
206.1685
0.0000
6
BG
222.3765
0.0000
7
AU
287.6654
0.0263
8
AG
287.8842
0.0000
9
AU
412.7381
0.0278
10
BG
413.8476
0.0000
11
BU
473.4490
2.0296
12
BG
477.7057
0.0000
13
AU
544.0485
10.1795
14
BU
551.6069
20.4848
15
AG
633.0308
0.0000
16
BU
636.6227
0.0153
17
AG
654.8577
0.0000
18
BG
700.7373
0.0000
19
AU
705.7660
50.4221
20
BG
753.5268
0.0000
21
AU
783.3179
56.5359
22
BU
837.1056
0.2626
23
BG
847.8685
0.0000
24
AU
849.5748
0.1006
25
BG
879.7279
0.0000
26
AG
886.1821
0.0000
27
AU
918.8825
2.2274
28
BG
929.6491
0.0000
29
AU
961.7341
0.1677
30
BG
962.8821
0.0000
31
AU
987.1955
4.3274
32
BG
992.1283
0.0000
33
AU
1013.4217
26.9886
34
AG
1014.9268
0.0000
35
BU
1015.2121
0.0527
36
AG
1058.1863
0.0000
37
BU
1060.3963
3.3118
38
BU
1113.2776
6.9252
39
AG
1116.2164
0.0000
40
BU
1193.0603
0.2653
41
AG
1193.3419
0.0000
42
BU
1216.7792
0.2342
43
AG
1219.1315
0.0000
44
AG
1222.9976
0.0000
45
BU
1265.7602
1.2542
46
BU
1306.3888
1.9393
47
AG
1346.1934
0.0000
48
AG
1367.8449
0.0000
49
BU
1373.0238
1.3041
50
AG
1381.6400
0.0000
51
BU
1387.6464
4.5613
52
AG
1493.5867
0.0000
53
BU
1502.3783
11.1156
54
AG
1542.7073
0.0000
55
BU
1550.8399
28.3400
56
AG
1630.4935
0.0000
57
BU
1636.1015
2.8673
58
AG
1655.3552
0.0000
59
BU
1664.0219
18.5256
60
AG
1706.1124
0.0000
61
AG
3154.9948
0.0000
62
BU
3162.6501
26.1807
63
AG
3175.8661
0.0000
64
BU
3175.9229
26.3057
65
AG
3183.0482
0.0000
66
BU
3183.5364
0.4220
67
BU
3193.0970
32.5970
68
AG
3193.4919
0.0000
69
AG
3202.7123
0.0000
70
BU
3202.9935
74.3942
71
BU
3210.5920
55.3156
72
AG
3210.9534
0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
I WANT TO KNOW HOW GOD CREATED THE WORLD. I AM NOT INTERESTED IN THIS OR THAT PHENOMENON, IN THE SPECTRUM OF THIS OR THAT ELEMENT. I WANT TO KNOW HIS THOUGHTS, THE REST ARE DETAILS. -- ALBERT EINSTEIN