WebMO Job Summary
535869: C9H10 cis 1-propenylbenzene C1, 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
10
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-348.963685687 Hartree
ZPE
0.162406 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-348.793191 Hartree
Enthalpy
-348.792246 Hartree
Free Energy
-348.834382 Hartree
C
v
31.029 cal/mol-K
Entropy
88.682 cal/mol-K
Dipole Moment
0.2971 Debye
Server
batch (548922)
CPU time
3135.4 sec
Geometry Sequence Energies
Step
Energy
0
-348.962191216
1
-348.962690283
2
-348.962742323
3
-348.963040870
4
-348.962760176
5
-348.963353222
6
-348.963531910
7
-348.963670936
8
-348.963682315
9
-348.963685098
10
-348.963685687
11
-348.963685687
12
-348.963685687
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.78301
0.12618763078
b
1.06890
0.03565466614
c
0.87204
0.02908812336
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
54.6940
0.1187
2
A
128.1187
0.1113
3
A
167.8318
0.5694
4
A
229.5786
0.3399
5
A
295.9773
0.5473
6
A
413.3397
1.0439
7
A
421.6906
0.0647
8
A
469.9207
0.1526
9
A
527.5012
10.8749
10
A
633.4488
0.5211
11
A
671.5295
7.6198
12
A
710.9614
19.2953
13
A
722.7901
14.4636
14
A
789.3765
28.0508
15
A
824.9783
14.1139
16
A
861.3811
0.1220
17
A
931.8701
6.6893
18
A
946.5819
10.3432
19
A
969.0840
0.0959
20
A
993.6987
0.1768
21
A
1004.7021
1.1145
22
A
1016.5278
0.1279
23
A
1059.0394
1.1164
24
A
1072.4833
4.0158
25
A
1100.3076
2.1692
26
A
1119.6318
2.6613
27
A
1192.8526
0.0251
28
A
1216.7738
0.3122
29
A
1221.4748
0.0909
30
A
1292.1746
0.0716
31
A
1357.5464
0.9968
32
A
1368.8814
0.2107
33
A
1428.9213
6.7683
34
A
1460.5087
5.8621
35
A
1493.8462
7.7319
36
A
1517.9426
4.8902
37
A
1522.0248
4.4571
38
A
1546.0092
9.4015
39
A
1633.0924
0.9424
40
A
1662.0318
3.5319
41
A
1721.8698
2.7359
42
A
3028.5658
29.3722
43
A
3079.4120
27.0973
44
A
3130.0730
3.4870
45
A
3140.1666
6.8736
46
A
3161.0561
48.2962
47
A
3175.4980
8.5059
48
A
3183.1521
0.9212
49
A
3193.2647
32.3108
50
A
3205.8060
33.7638
51
A
3218.1013
9.7961
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
NOBODY LOSES ALL THE TIME I HAD AN UNCLE NAMED SOL WHO WAS A BORN FAILURE AND NEARLY EVERYBODY SAID HE SHOULD HAVE GONE INTO VAUDEVILLE PERHAPS BECAUSE MY UNCLE SOL COULD SING MCCANN HE WAS A DIVER ON XMAS EVE LIKE HELL ITSELF WHICH MAY OR MAY NOT ACCOUNT FOR THE FACT THAT MY UNCLE SOL INDULGED IN THAT POSSIBLY MOST INEXCUSABLE OF ALL TO USE A HIGHFALOOTIN PHRASE LUXURIES THAT IS OR TO WIT FARMING AND BE IT NEEDLESSLY ADDED MY UNCLE SOL'S FARM FAILED BECAUSE THE CHICKENS ATE THE VEGETABLES SO MY UNCLE SOL HAD A CHICKEN FARM TILL THE SKUNKS ATE THE CHICKENS WHEN MY UNCLE SOL HAD A SKUNK FARM BUT THE SKUNKS CAUGHT COLD AND DIED AND SO MY UNCLE SOL IMITATED THE SKUNKS IN A SUBTLE MANNER OR BY DROWNING HIMSELF IN THE WATERTANK BUT SOMEBODY WHO'D GIVEN MY UNCLE SOL A VICTOR VICTROLA AND RECORDS WHILE HE LIVED PRESENTED TO HIM UPON THE AUSPICIOUS OCCASION OF HIS DECEASE A SCRUMPTIOUS NOT TO MENTION SPLENDIFEROUS FUNERAL WITH TALL BOYS IN BLACK GLOVES AND FLOWERS AND EVERYTHING AND I REMEMBER WE ALL CRIED LIKE THE MISSOURI WHEN MY UNCLE SOL'S COFFIN LURCHED BECAUSE SOMEBODY PRESSED A BUTTON (AND DOWN WENT MY UNCLE SOL AND STARTED A WORM FARM) E. E. CUMMINGS