WebMO Job Summary
385891: C9H12 propylbenzene Cs, 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
CS
Basis
6-31G(d)
RB3LYP Energy
-350.194272264 Hartree
ZPE
0.185940 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-349.999649 Hartree
Enthalpy
-349.998705 Hartree
Free Energy
-350.042729 Hartree
C
v
32.699 cal/mol-K
Entropy
92.656 cal/mol-K
Dipole Moment
0.3064 Debye
Server
batch (397076)
CPU time
431.6 sec
Geometry Sequence Energies
Step
Energy
0
-350.194271275
1
-350.194272264
2
-350.194272264
3
-350.194272264
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.36629
0.14564375732
b
0.84691
0.02824987679
c
0.75791
0.02528115634
Partial Charges
Atom
Symbol
Charge
1
C
-0.341733
2
C
-0.242199
3
C
-0.441360
4
H
0.144779
5
H
0.142078
6
H
0.142078
7
H
0.138037
8
H
0.138037
9
C
0.173490
10
C
-0.180975
11
C
-0.127887
12
C
-0.132043
13
C
-0.127887
14
C
-0.180975
15
H
0.120426
16
H
0.126549
17
H
0.126144
18
H
0.126549
19
H
0.120426
20
H
0.138233
21
H
0.138233
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
37.0873
0.0157
2
A"
87.6929
0.0086
3
A'
103.8959
0.2081
4
A"
242.8611
0.0111
5
A'
279.8179
0.5401
6
A'
310.0695
0.0496
7
A"
343.9656
0.0475
8
A"
416.6398
0.0007
9
A'
509.3534
5.2764
10
A'
598.2984
3.4467
11
A"
636.8807
0.0163
12
A'
715.6361
22.6628
13
A"
751.7290
1.3005
14
A'
763.9013
27.4123
15
A'
826.6305
0.5927
16
A"
859.4959
0.0257
17
A"
884.8721
0.7354
18
A'
900.7835
1.4340
19
A'
928.0292
0.2450
20
A"
963.8615
0.0096
21
A'
992.5753
0.0561
22
A'
1018.3714
0.1993
23
A'
1048.1401
0.1499
24
A'
1059.9130
2.5845
25
A"
1079.2356
0.8239
26
A'
1119.5762
7.2820
27
A"
1135.0942
3.3926
28
A"
1191.9462
0.0556
29
A'
1213.7629
0.1041
30
A'
1232.8496
1.1028
31
A"
1263.4930
0.2769
32
A'
1327.5692
3.7465
33
A"
1334.2839
0.1624
34
A"
1361.6026
0.0816
35
A"
1372.0484
0.5552
36
A'
1400.5583
1.5019
37
A'
1438.5823
0.6203
38
A"
1501.6312
5.4562
39
A'
1514.2813
0.3987
40
A'
1524.2631
0.0726
41
A"
1528.2515
5.5676
42
A'
1540.1563
4.1621
43
A'
1547.2925
10.8134
44
A"
1643.9711
0.9774
45
A'
1665.8161
5.6747
46
A'
3029.8888
7.1718
47
A'
3039.8911
13.6470
48
A'
3043.1626
75.6447
49
A"
3058.8441
0.8201
50
A"
3079.8539
15.5611
51
A"
3107.7730
62.8786
52
A'
3112.6190
40.3237
53
A'
3170.6473
11.5540
54
A"
3171.9130
7.0053
55
A'
3185.4076
7.2455
56
A"
3194.2445
45.6058
57
A'
3207.1291
23.1611
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IT TAKES GREATER CHARACTER TO CARRY OFF GOOD FORTUNE THAN BAD. FRENCH PROVERB.