WebMO Job Summary
556518: C8H7O(-1) acetophenone enolate C1 in ethanol, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=ethanol) Geom=Connectivity
Stoichiometry
C
8
H
7
O(1-)
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-384.371155385 Hartree
ZPE
0.124583 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-384.239199 Hartree
Enthalpy
-384.238254 Hartree
Free Energy
-384.278724 Hartree
C
v
28.942 cal/mol-K
Entropy
85.176 cal/mol-K
Dipole Moment
9.9242 Debye
Server
batch (569581)
CPU time
3971.1 sec
Geometry Sequence Energies
Step
Energy
0
-384.331073214
1
-384.362479135
2
-384.366911175
3
-384.370925898
4
-384.371051000
5
-384.371109144
6
-384.371131909
7
-384.371145904
8
-384.371153764
9
-384.371154885
10
-384.371155486
11
-384.371155385
12
-384.371155385
13
-384.371155385
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.78554
0.12627202249
b
1.23122
0.04106907853
c
0.93688
0.03125095295
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
60.9868
2.6670
2
A
159.3179
1.7213
3
A
235.4871
6.2160
4
A
377.4152
21.6126
5
A
418.7554
1.3591
6
A
423.6176
2.9503
7
A
485.6500
6.7342
8
A
541.1196
102.9294
9
A
602.2291
25.0226
10
A
626.6472
1.4798
11
A
633.4634
0.3354
12
A
714.2927
20.4792
13
A
724.9321
78.6917
14
A
747.7315
1.7982
15
A
800.5777
9.3763
16
A
864.7117
0.5223
17
A
928.2269
3.8881
18
A
970.3790
0.6762
19
A
993.5683
1.3205
20
A
1012.8795
2.0207
21
A
1030.0208
15.2109
22
A
1049.3509
20.3373
23
A
1093.9401
22.1452
24
A
1125.3492
6.3475
25
A
1177.1360
1.7570
26
A
1195.5473
3.8430
27
A
1321.6559
89.5581
28
A
1327.4197
2.1303
29
A
1354.1897
1.1223
30
A
1472.6698
75.4401
31
A
1486.9241
40.7382
32
A
1526.2106
39.5162
33
A
1608.0993
272.4168
34
A
1640.9819
152.1479
35
A
1647.9258
25.3567
36
A
3143.2053
47.6750
37
A
3165.1776
9.0691
38
A
3172.1988
41.8528
39
A
3190.4660
81.6254
40
A
3198.9159
26.8825
41
A
3211.0641
17.8868
42
A
3224.9972
69.4291
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
WE HAVE SEEN THAT MAN ON THE AVERAGE DOES NOT LIVE ABOVE TWO-AND-TWENTY YEARS. DURING THESE TWO AND TWENTY YEARS HE IS LIABLE TO TWO AND TWENTY THOUSAND EVILS, MANY OF WHICH ARE INCURABLE. YET EVEN IN THIS DREADFUL STATE MEN STILL STRUT AND POSE ON THE STAGE OF LIFE. THEY MAKE LOVE AT THE RISK OF DESTRUCTION, INTRIGUE, CARRY ON WAR, AND FORM PROJECTS, JUST AS IF THEY WERE TO LIVE IN LUXURY AND HAPPINESS FOR A THOUSAND AGES. -- VOLTAIRE