WebMO Job Summary
200527: trans Benzylideneacetone, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N MP2/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
10
H
10
O
Symmetry
C1
Basis
6-31G(d)
RHF Energy
-459.357739375 Hartree
MP2 Energy
-460.79851481628 Hartree
ZPE
0.172273 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-460.615772 Hartree
Enthalpy
-460.614827 Hartree
Free Energy
-460.663465 Hartree
C
v
38.583 cal/mol-K
Entropy
102.366 cal/mol-K
Dipole Moment
3.6659 Debye
Server
batch (202916)
CPU time
19696 sec
Geometry Sequence Energies
Step
Energy
0
-459.356189383
1
-459.357897784
2
-459.357990555
3
-459.357865813
4
-459.357859055
5
-459.357795886
6
-459.357795758
7
-459.357747011
8
-459.357725537
9
-459.357743400
10
-459.357739375
11
-459.357739375
12
-459.357739375
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.51411
0.11721809226
b
0.47634
0.01588899211
c
0.42324
0.01411776677
Partial Charges
Atom
Symbol
Charge
1
C
-0.574061
2
C
0.540153
3
C
-0.337437
4
C
-0.122752
5
C
0.014073
6
C
-0.212666
7
C
-0.203137
8
C
-0.194719
9
C
-0.203572
10
C
-0.204444
11
H
0.210573
12
H
0.207391
13
H
0.209402
14
H
0.209313
15
H
0.216570
16
H
0.248903
17
H
0.195776
18
O
-0.580006
19
H
0.209954
20
H
0.185912
21
H
0.184772
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
30.9957
2.8625
2
A
83.8907
0.4142
3
A
90.1207
0.4007
4
A
124.9857
0.8652
5
A
129.9280
0.8506
6
A
236.9399
1.7903
7
A
272.7675
0.8990
8
A
311.2210
3.2082
9
A
393.0823
0.3389
10
A
457.0143
3.4087
11
A
475.0325
3.5387
12
A
499.5055
3.1637
13
A
559.5493
32.8760
14
A
585.4931
0.3180
15
A
632.4741
0.0213
16
A
644.8206
5.5733
17
A
724.8232
75.1285
18
A
819.8547
1.2946
19
A
834.1373
0.7548
20
A
847.6776
0.6378
21
A
860.8968
0.0377
22
A
887.1638
0.0397
23
A
894.3944
0.3829
24
A
943.2017
8.1107
25
A
1003.4129
32.0098
26
A
1015.6989
33.2181
27
A
1022.0560
2.2581
28
A
1068.4325
0.9260
29
A
1069.9294
2.7861
30
A
1126.7871
3.4583
31
A
1216.3398
0.0736
32
A
1229.3862
54.9761
33
A
1236.9135
48.3880
34
A
1258.1072
22.8060
35
A
1348.2856
24.0494
36
A
1367.4954
37.3533
37
A
1381.4848
32.4403
38
A
1441.5807
58.0857
39
A
1469.3675
14.0001
40
A
1508.7687
14.1534
41
A
1530.4383
11.8460
42
A
1534.6927
10.1161
43
A
1554.9660
17.9707
44
A
1650.5965
9.9846
45
A
1675.6012
1.2272
46
A
1704.9930
162.5507
47
A
1769.0863
58.7886
48
A
3102.6161
1.8949
49
A
3183.6742
6.9989
50
A
3198.2514
0.4706
51
A
3215.4711
4.8718
52
A
3219.2344
2.1663
53
A
3224.8443
3.1553
54
A
3231.2873
4.0487
55
A
3232.7986
6.9487
56
A
3238.7506
24.4331
57
A
3247.5964
15.2273
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE WHOLE OF SCIENCE IS NOTHING MORE THAN A REFINEMENT OF EVERYDAY THINKING. -- A. EINSTEIN