WebMO Job Summary
385360: C19H22O3 diphenylhydroxyacetal, 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
Method
B3LYP
Stoichiometry
C
19
H
22
O
3
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-963.21203776 Hartree
ZPE
0.370168 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-962.821744 Hartree
Enthalpy
-962.820800 Hartree
Free Energy
-962.892639 Hartree
C
v
78.946 cal/mol-K
Entropy
151.198 cal/mol-K
Dipole Moment
2.2020 Debye
Server
class (386943)
CPU time
185792.5 sec
Geometry Sequence Energies
Step
Energy (au)
0
-963.130888003
1
-963.184133161
2
-963.205369756
3
-963.208047098
4
-963.209481303
5
-963.210251812
6
-963.210569606
7
-963.210792995
8
-963.211106712
9
-963.211382783
10
-963.211605050
11
-963.211843084
12
-963.211929748
13
-963.211971506
14
-963.212010057
15
-963.212033966
16
-963.212032386
17
-963.212037169
18
-963.212037489
19
-963.212037614
20
-963.212037667
21
-963.212037731
22
-963.212037760
23
-963.212037760
24
-963.212037760
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.35412
0.01181217174
b
0.20492
0.00683539544
c
0.15375
0.00512854796
Partial Charges
Atom
Symbol
Charge
1
C
1.063616
2
O
-0.378815
3
H
0.217158
4
C
0.558373
5
C
-0.186876
6
C
-0.347654
7
C
-0.100368
8
C
-0.397837
9
C
-0.337421
10
H
0.112472
11
H
0.084318
12
H
0.083410
13
H
0.081742
14
H
0.100648
15
C
0.649359
16
C
0.283281
17
C
-0.232386
18
C
-0.069459
19
C
-0.294416
20
C
-0.851404
21
H
0.094390
22
H
0.080957
23
H
0.081011
24
H
0.081758
25
H
0.117447
26
C
-0.419821
27
C
-0.477301
28
C
-0.212444
29
C
-0.271009
30
H
0.117417
31
H
0.135828
32
H
0.138967
33
O
-0.329518
34
C
0.066001
35
C
0.043995
36
O
-0.286373
37
H
0.110899
38
H
0.109186
39
H
0.103598
40
H
0.107339
41
H
0.143243
42
H
0.150292
43
H
0.141684
44
H
0.134715
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
20.4734
0.1246
2
A
32.1822
0.0461
3
A
38.7924
0.0329
4
A
41.5066
0.3007
5
A
50.9052
0.3897
6
A
61.6394
0.1103
7
A
77.7365
3.9488
8
A
119.7653
3.3922
9
A
164.8123
2.3737
10
A
189.2446
1.6406
11
A
207.2250
3.5216
12
A
216.0484
0.4510
13
A
224.6940
1.5028
14
A
225.5246
1.1073
15
A
263.5639
0.2703
16
A
287.7683
110.3174
17
A
294.7154
8.8308
18
A
321.5958
16.8353
19
A
343.9348
4.4033
20
A
358.2385
16.6863
21
A
397.3603
4.2349
22
A
404.7960
2.5989
23
A
413.7805
0.2788
24
A
416.1399
1.2087
25
A
454.9972
3.9040
26
A
499.7958
2.4658
27
A
535.4795
20.0825
28
A
571.1592
8.2812
29
A
619.1673
17.4603
30
A
635.3192
4.3964
31
A
636.8222
0.4243
32
A
638.9917
13.7952
33
A
660.7698
2.1740
34
A
685.1947
3.1278
35
A
712.5175
40.3064
36
A
715.3537
53.2001
37
A
733.0666
6.9432
38
A
764.6066
12.5213
39
A
773.0284
27.2314
40
A
786.6385
6.1424
41
A
797.1544
12.3268
42
A
852.5449
17.1733
43
A
856.4384
0.1463
44
A
858.7272
1.2380
45
A
888.8666
20.0402
46
A
903.4381
17.8831
47
A
926.1859
19.0045
48
A
934.4736
1.5759
49
A
943.3283
5.8007
50
A
951.1568
13.8129
51
A
970.8376
13.0892
52
A
984.8276
0.1790
53
A
986.9669
0.3831
54
A
1001.5760
0.2198
55
A
1002.3209
0.4692
56
A
1019.9203
0.2202
57
A
1020.8435
0.4794
58
A
1032.5676
20.7156
59
A
1044.4559
41.8238
60
A
1052.4936
4.4702
61
A
1052.9528
9.1898
62
A
1059.8873
13.5744
63
A
1070.2396
54.4942
64
A
1083.7004
80.8901
65
A
1103.9554
0.3456
66
A
1117.5997
0.9795
67
A
1135.1685
20.1793
68
A
1152.3357
3.5506
69
A
1155.4173
53.7753
70
A
1172.3385
32.1775
71
A
1182.9463
0.3043
72
A
1183.8942
0.4565
73
A
1203.5137
3.8178
74
A
1208.3442
1.9603
75
A
1210.1843
6.8207
76
A
1217.8345
22.3113
77
A
1233.6851
21.0972
78
A
1245.5766
71.6315
79
A
1271.7055
70.4928
80
A
1304.0963
17.9185
81
A
1317.7984
8.0585
82
A
1322.2072
0.7780
83
A
1334.6304
10.2934
84
A
1356.1720
4.3785
85
A
1361.6289
3.8499
86
A
1371.3357
14.2905
87
A
1378.0856
20.3496
88
A
1380.8722
2.6451
89
A
1404.8448
8.1120
90
A
1409.5820
15.5959
91
A
1478.9475
1.4497
92
A
1479.7229
3.8435
93
A
1482.9709
16.5136
94
A
1486.8102
3.7674
95
A
1492.1793
0.9536
96
A
1502.9615
2.8088
97
A
1517.6479
2.1824
98
A
1527.1715
0.6429
99
A
1529.1050
16.9456
100
A
1531.4554
6.8284
101
A
1619.5319
1.1874
102
A
1620.7422
0.7018
103
A
1638.1307
7.8363
104
A
1642.5716
3.1486
105
A
2998.9104
43.4322
106
A
3008.1658
65.5796
107
A
3029.5157
20.9519
108
A
3039.9685
7.8190
109
A
3053.5448
24.9646
110
A
3076.1751
51.2437
111
A
3081.8956
1.0911
112
A
3098.7377
10.4385
113
A
3100.4821
28.1420
114
A
3110.2789
27.1795
115
A
3113.1161
20.5454
116
A
3156.9211
1.8394
117
A
3158.6392
0.5348
118
A
3164.1504
5.4690
119
A
3167.3347
10.5998
120
A
3173.8202
23.6668
121
A
3180.5639
22.0064
122
A
3184.3713
17.6053
123
A
3189.3606
11.5116
124
A
3195.4811
6.4481
125
A
3210.1023
2.5514
126
A
3816.4600
25.7245
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
CHINESE FORTUNE COOKIE OF JAN 1 1967 SAY.... ALL THINGS ARE DIFFICULT BEFORE THEY ARE EASY. WE LEARN SO LITTLE AND FORGET SO MUCH. YOU WILL OVERCOME OBSTACLES TO ACHIEVE SUCCESS. AH SO.