WebMO Job Summary
632225: C14H12O2 benzoin N (PCM=ethanol), Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=ethanol) Geom=Connectivity
Stoichiometry
C
14
H
12
O
2
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-691.375393369 Hartree
ZPE
0.223166 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-691.139005 Hartree
Enthalpy
-691.138061 Hartree
Free Energy
-691.194148 Hartree
C
v
51.696 cal/mol-K
Entropy
118.045 cal/mol-K
Dipole Moment
5.5469 Debye
Server
batch (645500)
CPU time
150463.4 sec
Geometry Sequence Energies
Step
Energy
0
-691.354876976
1
-691.359317847
2
-691.358523856
3
-691.363421008
4
-691.364481035
5
-691.366319461
6
-691.367109547
7
-691.367601004
8
-691.368208441
9
-691.367145318
10
-691.369830788
11
-691.323657889
12
-691.372089341
13
-691.373104303
14
-691.373824442
15
-691.374392287
16
-691.374782920
17
-691.375011989
18
-691.375159355
19
-691.375257192
20
-691.375338004
21
-691.375377110
22
-691.375389107
23
-691.375392363
24
-691.375385562
25
-691.375393320
26
-691.375393375
27
-691.375393369
28
-691.375393369
29
-691.375393369
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.81468
0.02717479971
b
0.37985
0.01267043216
c
0.31345
0.01045556656
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
22.0862
0.0275
2
A
33.3380
0.2977
3
A
47.6167
0.2452
4
A
87.5313
0.2219
5
A
141.1939
0.1344
6
A
161.0693
1.5663
7
A
189.4013
5.4134
8
A
248.6260
9.4956
9
A
305.1501
9.9131
10
A
362.6061
11.5705
11
A
380.6490
40.2000
12
A
408.6066
0.2602
13
A
414.1773
10.3747
14
A
420.8537
28.6748
15
A
454.7549
61.0473
16
A
484.7158
4.5303
17
A
526.7541
31.7107
18
A
604.2120
68.8118
19
A
631.0458
0.2343
20
A
633.7518
0.4678
21
A
678.9031
11.2543
22
A
696.5819
53.4882
23
A
705.1315
45.6317
24
A
713.7778
91.5882
25
A
775.1668
46.3634
26
A
780.4036
16.0121
27
A
853.8999
10.6131
28
A
855.7229
2.1850
29
A
859.2803
0.0763
30
A
870.2122
2.4484
31
A
940.0823
5.6773
32
A
958.0259
3.8278
33
A
978.6379
219.6349
34
A
990.0070
0.0210
35
A
997.0035
0.6733
36
A
1010.0454
0.8905
37
A
1018.4557
6.9839
38
A
1019.1405
0.4209
39
A
1020.2292
12.0769
40
A
1045.9037
7.0464
41
A
1047.6441
5.5721
42
A
1078.3191
134.3982
43
A
1102.8967
19.3703
44
A
1108.8626
14.0191
45
A
1179.5073
0.1356
46
A
1181.9502
4.9748
47
A
1197.2920
72.9389
48
A
1201.5994
1.0357
49
A
1204.6861
7.9631
50
A
1226.5757
7.6090
51
A
1269.9860
263.0885
52
A
1297.4841
122.0673
53
A
1330.2680
29.1063
54
A
1343.5846
7.6880
55
A
1358.0305
18.6884
56
A
1376.2586
1.3662
57
A
1415.4945
86.6082
58
A
1481.5407
23.0714
59
A
1487.9911
6.4869
60
A
1527.5250
1.4681
61
A
1528.9774
9.7651
62
A
1612.2548
40.1781
63
A
1620.7099
2.2292
64
A
1631.9238
84.3313
65
A
1636.2330
3.5492
66
A
1693.3386
388.4764
67
A
3040.3430
34.8716
68
A
3158.7080
8.0506
69
A
3162.8625
1.6246
70
A
3171.3082
7.7890
71
A
3172.1245
0.3535
72
A
3179.5347
36.7820
73
A
3182.1089
9.6984
74
A
3189.4964
19.5235
75
A
3190.6205
18.3878
76
A
3200.5489
12.0306
77
A
3207.5900
6.8092
78
A
3637.4087
198.2825
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
TO DETECT ERRORS, THE PROGRAMMER MUST HAVE A CONNIVING MIND, ONE THAT DELIGHTS IN UNCOVERING FLAWS WHERE BEAUTY AND PERFECTION WERE ONCE THOUGHT TO LIE. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG