WebMO Job Summary
146439: C9H12 isopropylbenzene Cs, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method
B3LYP
Stoichiometry
C
9
H
12
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-350.295085414 Hartree
ZPE
0.183988 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-350.102402 Hartree
Enthalpy
-350.101458 Hartree
Free Energy
-350.144804 Hartree
C
v
33.549 cal/mol-K
Entropy
91.229 cal/mol-K
Dipole Moment
0.3851 Debye
Server
class (147424)
CPU time
2564.5 sec
Geometry Sequence Energies
Step
Energy (au)
0
-350.295085414
1
-350.295085414
2
-350.295085414
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.36204
0.11214558306
b
1.07673
0.03591584682
c
0.99097
0.03305520114
Partial Charges
Atom
Symbol
Charge
1
C
0.191316
2
C
-0.463674
3
H
0.120402
4
H
0.117239
5
H
0.115230
6
C
-0.463674
7
H
0.120402
8
H
0.115230
9
H
0.117239
10
C
0.671996
11
C
-0.282679
12
C
-0.190287
13
C
-0.048143
14
C
-0.162115
15
C
-0.415467
16
H
0.077668
17
H
0.081945
18
H
0.080301
19
H
0.081703
20
H
0.081132
21
H
0.054237
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
38.7583
0.0037
2
A"
127.0403
0.6060
3
A'
209.7422
0.0954
4
A"
228.1353
0.0004
5
A'
260.2220
0.1235
6
A'
306.7973
0.0451
7
A"
318.7834
0.1398
8
A"
414.9207
0.0205
9
A'
463.6813
0.2403
10
A"
548.4924
14.8788
11
A'
568.7670
0.1939
12
A'
637.5910
0.0082
13
A"
712.6916
46.9243
14
A'
751.9891
1.0616
15
A"
776.9727
24.1200
16
A"
852.7575
0.0006
17
A'
894.2867
0.5362
18
A"
921.8870
1.4589
19
A"
934.1914
0.9947
20
A"
961.6581
0.0123
21
A"
975.9796
0.0069
22
A"
994.2478
0.0726
23
A'
1019.6020
0.3031
24
A'
1048.5787
8.6811
25
A'
1070.0099
6.6246
26
A'
1107.1334
7.7221
27
A"
1118.1945
1.1643
28
A'
1171.8578
0.5733
29
A'
1182.4241
0.0981
30
A'
1205.8413
0.1232
31
A'
1231.1261
1.1566
32
A'
1305.8625
3.2403
33
A"
1347.8109
2.2232
34
A'
1349.6673
1.6087
35
A'
1388.0818
2.0185
36
A"
1400.1377
5.3557
37
A'
1421.0127
3.8152
38
A"
1488.0831
0.0032
39
A'
1488.2972
7.3563
40
A"
1491.0191
2.9919
41
A'
1503.1105
9.1238
42
A'
1508.1629
5.2873
43
A'
1532.0147
13.7525
44
A'
1621.2047
0.9439
45
A'
1641.6965
7.2743
46
A'
3013.0588
12.4887
47
A"
3019.2121
27.1025
48
A'
3023.3189
32.1605
49
A"
3076.7616
0.0038
50
A'
3083.2501
77.3382
51
A"
3088.5586
20.8516
52
A'
3090.7589
32.3712
53
A'
3149.4595
8.9175
54
A'
3154.5454
2.9957
55
A'
3165.0173
6.9608
56
A'
3172.5630
34.2849
57
A'
3184.4614
15.1554
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
A SLIP OF THE FOOT YOU MAY SOON RECOVER, BUT A SLIP OF THE TONGUE YOU MAY NEVER GET OVER. -- BEN FRANKLIN