WebMO Job Summary
385204: C9H12 propylbenzene gauche, 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
9
H
12
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-350.193465887 Hartree
ZPE
0.186176 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-349.998740 Hartree
Enthalpy
-349.997796 Hartree
Free Energy
-350.041350 Hartree
C
v
32.561 cal/mol-K
Entropy
91.668 cal/mol-K
Dipole Moment
0.2616 Debye
Server
batch (396389)
CPU time
1044.6 sec
Geometry Sequence Energies
Step
Energy
0
-350.172799224
1
-350.193251841
2
-350.193453037
3
-350.193464768
4
-350.193465814
5
-350.193465887
6
-350.193465887
7
-350.193465887
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.27907
0.10937800176
b
1.03697
0.03458959598
c
0.93171
0.03107850031
Partial Charges
Atom
Symbol
Charge
1
C
-0.344672
2
C
0.177896
3
C
-0.180956
4
C
-0.127644
5
C
-0.132565
6
C
-0.126864
7
C
-0.185766
8
H
0.121896
9
H
0.126834
10
H
0.126422
11
H
0.126853
12
H
0.121499
13
C
-0.243920
14
H
0.132288
15
C
-0.443947
16
H
0.142027
17
H
0.137428
18
H
0.157137
19
H
0.136760
20
H
0.142093
21
H
0.137202
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
38.1971
0.0083
2
A
84.3897
0.0819
3
A
143.9894
0.1414
4
A
239.6710
1.0487
5
A
260.6863
0.0460
6
A
360.6130
0.0676
7
A
397.1577
0.2333
8
A
417.8350
0.0084
9
A
497.2261
3.2132
10
A
576.4764
3.9962
11
A
636.8303
0.0299
12
A
715.5632
21.4921
13
A
755.9781
4.1413
14
A
761.2981
27.2881
15
A
833.4691
3.7132
16
A
861.2752
0.0128
17
A
874.2457
0.2535
18
A
907.2004
1.1941
19
A
925.9592
2.0627
20
A
965.8123
0.0229
21
A
993.2352
0.1612
22
A
1018.0636
0.1802
23
A
1047.8343
0.7112
24
A
1061.6149
1.7205
25
A
1078.8314
2.9813
26
A
1107.9578
0.8312
27
A
1134.6821
4.0419
28
A
1192.0015
0.0601
29
A
1214.0608
0.1712
30
A
1230.5650
1.4421
31
A
1252.1356
0.9127
32
A
1307.5158
1.2268
33
A
1356.1236
0.5577
34
A
1366.5729
0.2653
35
A
1388.4767
3.5285
36
A
1395.0174
8.8591
37
A
1442.8014
5.9287
38
A
1501.0310
5.3278
39
A
1516.0925
2.7357
40
A
1518.9437
0.8808
41
A
1530.5646
5.9380
42
A
1538.1074
2.6008
43
A
1547.1732
9.7356
44
A
1643.2593
0.9028
45
A
1665.3058
4.3172
46
A
3031.7556
19.9136
47
A
3037.4024
39.3016
48
A
3044.6856
20.9179
49
A
3065.7400
29.4026
50
A
3076.8443
34.6292
51
A
3108.1255
45.5824
52
A
3122.4147
44.6855
53
A
3170.3638
9.9390
54
A
3174.5676
5.7482
55
A
3186.0626
8.6484
56
A
3194.6143
45.7143
57
A
3207.2030
21.9112
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE MOST SERIOUS THREAT TO THE SURVIVAL OF MANKIND IS NOT NOW IGNORANCE IN THE TRADITIONAL SENSE, BUT A MORALLY NEUTRAL, AN INSENSITIVE OR INHIBITED HUMAN INTELLIGENCE. -- MARGO JEFFERSON IN NEWSWEEK, SEPTEMBER 2, 1974