WebMO Job Summary
385199: C9H12 propylbenzene, 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
9
H
12
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-350.194285273 Hartree
ZPE
0.186000 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-349.999610 Hartree
Enthalpy
-349.998666 Hartree
Free Energy
-350.042551 Hartree
C
v
32.683 cal/mol-K
Entropy
92.365 cal/mol-K
Dipole Moment
0.3068 Debye
Server
batch (396384)
CPU time
1220.8 sec
Geometry Sequence Energies
Step
Energy
0
-350.187000846
1
-350.193446275
2
-350.193995094
3
-350.194166483
4
-350.194255936
5
-350.194274604
6
-350.194283713
7
-350.194285239
8
-350.194285273
9
-350.194285273
10
-350.194285273
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.36405
0.14556903896
b
0.84716
0.02825821589
c
0.75817
0.02528982901
Partial Charges
Atom
Symbol
Charge
1
C
-0.341609
2
C
-0.242242
3
C
-0.441406
4
H
0.144777
5
H
0.142080
6
H
0.142081
7
H
0.138052
8
H
0.138054
9
C
0.173287
10
C
-0.180931
11
C
-0.127832
12
C
-0.132102
13
C
-0.127832
14
C
-0.180935
15
H
0.120433
16
H
0.126545
17
H
0.126142
18
H
0.126546
19
H
0.120433
20
H
0.138226
21
H
0.138232
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
44.6295
0.0159
2
A
86.8688
0.0073
3
A
102.7610
0.2090
4
A
234.5131
0.0124
5
A
279.9921
0.5476
6
A
310.1865
0.0516
7
A
347.0460
0.0459
8
A
417.5894
0.0008
9
A
509.4764
5.2454
10
A
598.6867
3.4065
11
A
636.6262
0.0162
12
A
716.2983
23.0223
13
A
753.5217
1.3137
14
A
764.4145
27.1191
15
A
826.9487
0.5473
16
A
859.9315
0.0241
17
A
887.1097
0.7319
18
A
900.6422
1.4869
19
A
928.0188
0.2486
20
A
963.9584
0.0092
21
A
992.5452
0.0496
22
A
1018.3136
0.1967
23
A
1048.3853
0.1346
24
A
1059.2877
2.5995
25
A
1081.2812
0.9325
26
A
1119.9003
7.3618
27
A
1136.6417
3.2712
28
A
1191.8808
0.0528
29
A
1213.6036
0.0923
30
A
1235.2227
1.0126
31
A
1265.1391
0.3110
32
A
1331.7080
3.8126
33
A
1337.0251
0.1328
34
A
1361.9257
0.0556
35
A
1372.3877
0.5795
36
A
1405.0681
1.4247
37
A
1438.9310
0.6114
38
A
1501.6416
5.4919
39
A
1515.0514
0.3988
40
A
1524.1485
0.0861
41
A
1527.2933
5.4952
42
A
1539.8721
4.2670
43
A
1546.4280
10.7751
44
A
1643.5942
0.9805
45
A
1665.6889
5.7019
46
A
3030.8012
5.8935
47
A
3039.9822
13.8131
48
A
3043.2254
76.7367
49
A
3059.5315
0.5979
50
A
3080.3089
15.6545
51
A
3107.7140
62.9213
52
A
3112.1390
40.3635
53
A
3170.5339
11.4667
54
A
3171.8053
7.0354
55
A
3185.2099
7.4489
56
A
3194.1733
45.6021
57
A
3206.9087
23.0382
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
VIRTUE IS LEARNED AT YOUR MOTHER'S KNEE, VICES ARE PICKED UP AT SOME OTHER JOINT.