WebMO Job Summary
610391: C24H25OP, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
24
H
25
OP
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-1346.14332366 Hartree
ZPE
0.428034 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1345.692410 Hartree
Enthalpy
-1345.691466 Hartree
Free Energy
-1345.769735 Hartree
C
v
91.410 cal/mol-K
Entropy
164.730 cal/mol-K
Dipole Moment
1.2030 Debye
Server
default (2765456)
CPU time
98168.5 sec
Geometry Sequence Energies
Step
Energy
0
-1345.97796451
1
-1346.06844654
2
-1346.07764369
3
-1346.11934342
4
-1346.12573776
5
-1346.13399188
6
-1346.13498591
7
-1346.13585177
8
-1346.13611152
9
-1346.13645613
10
-1346.13747933
11
-1346.13784938
12
-1346.13905384
13
-1346.13978947
14
-1346.14006613
15
-1346.14024354
16
-1346.14035559
17
-1346.14044703
18
-1346.14049703
19
-1346.14050139
20
-1346.14058668
21
-1346.14091698
22
-1346.14106826
23
-1346.14124806
24
-1346.14184383
25
-1346.14098887
26
-1346.14199001
27
-1346.14112126
28
-1346.14176337
29
-1346.14198793
30
-1346.14199805
31
-1346.14090783
32
-1346.14154716
33
-1346.14087994
34
-1346.14184893
35
-1346.14039299
36
-1346.14178068
37
-1346.14194733
38
-1346.14202926
39
-1346.14193451
40
-1346.14259886
41
-1346.14261766
42
-1346.14279339
43
-1346.14286238
44
-1346.14280800
45
-1346.14297112
46
-1346.14309836
47
-1346.14325549
48
-1346.14329331
49
-1346.14331458
50
-1346.14331925
51
-1346.14332062
52
-1346.14332300
53
-1346.14332326
54
-1346.14332339
55
-1346.14332344
56
-1346.14332352
57
-1346.14332359
58
-1346.14332363
59
-1346.14332366
60
-1346.14332366
61
-1346.14332366
62
-1346.14332366
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.21358
0.00712426195
b
0.17333
0.00578166646
c
0.15648
0.00521961096
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
12.8150
0.0440
2
A
34.4829
0.1478
3
A
39.9191
0.2316
4
A
40.6551
0.0453
5
A
51.5052
0.0146
6
A
56.5450
0.0738
7
A
72.1509
0.0352
8
A
75.7991
0.1978
9
A
89.0984
0.4868
10
A
98.7033
0.0366
11
A
144.7820
0.0973
12
A
192.9801
0.6260
13
A
204.2885
0.8606
14
A
234.2869
0.1338
15
A
241.2435
1.3658
16
A
243.5646
0.2234
17
A
254.2319
1.2259
18
A
272.7023
1.5137
19
A
284.1039
0.8805
20
A
291.6911
5.8332
21
A
323.7086
16.4975
22
A
406.4502
0.1903
23
A
413.8946
0.3600
24
A
419.4934
23.8356
25
A
427.5512
0.5850
26
A
447.0387
13.6615
27
A
455.8588
8.6636
28
A
462.3405
12.0262
29
A
499.4961
92.2719
30
A
508.2587
37.5303
31
A
531.8183
186.8917
32
A
545.1001
28.0919
33
A
632.2829
0.6346
34
A
632.8249
1.5573
35
A
635.1363
0.3342
36
A
637.9488
1.1513
37
A
646.5055
20.8025
38
A
675.6693
28.4401
39
A
689.2959
3.2185
40
A
704.1098
29.3710
41
A
707.5578
9.9894
42
A
710.6434
14.7489
43
A
720.3890
5.6354
44
A
728.5780
100.1863
45
A
756.9272
40.9917
46
A
763.0453
3.8417
47
A
772.5743
4.0619
48
A
776.0209
3.7942
49
A
815.5975
14.5046
50
A
823.3644
11.4827
51
A
856.3152
0.8027
52
A
868.6283
1.9769
53
A
869.9974
2.6915
54
A
875.0559
0.4339
55
A
892.9620
2.5582
56
A
928.8942
1.2482
57
A
933.1138
1.1352
58
A
938.4760
25.8594
59
A
956.4179
12.3343
60
A
962.4863
0.6579
61
A
967.9216
0.4817
62
A
977.9413
0.1825
63
A
995.4472
0.1910
64
A
997.1782
0.4014
65
A
998.9133
0.0769
66
A
1010.4647
15.5573
67
A
1014.3276
4.5834
68
A
1015.0338
1.5971
69
A
1018.0846
0.8009
70
A
1022.5510
4.9903
71
A
1026.9603
23.2596
72
A
1048.7525
1.5282
73
A
1053.6581
2.7565
74
A
1053.8481
7.6121
75
A
1054.3628
0.1144
76
A
1059.8427
2.3614
77
A
1098.0306
29.5113
78
A
1099.6529
46.6954
79
A
1110.5849
3.4741
80
A
1112.9544
1.2395
81
A
1116.8735
4.2733
82
A
1118.4120
22.4894
83
A
1133.7646
3.0004
84
A
1193.4008
0.0527
85
A
1194.1130
1.2889
86
A
1194.3295
0.1433
87
A
1197.8440
2.7163
88
A
1205.8909
6.8198
89
A
1220.3652
7.8848
90
A
1222.0268
16.6278
91
A
1227.0787
2.2047
92
A
1243.7653
11.0109
93
A
1252.5868
2.0045
94
A
1271.6104
14.0168
95
A
1281.3400
30.6694
96
A
1317.6965
8.2629
97
A
1325.4921
1.8164
98
A
1330.5038
1.9984
99
A
1334.7349
1.5770
100
A
1342.1859
3.9514
101
A
1355.7337
0.6932
102
A
1361.6930
0.3986
103
A
1366.2712
0.9896
104
A
1370.3611
0.3852
105
A
1379.1819
4.1747
106
A
1475.1324
12.8469
107
A
1475.9457
8.1741
108
A
1481.4288
15.8864
109
A
1482.6981
10.0520
110
A
1504.3356
0.6730
111
A
1516.8824
2.7628
112
A
1518.4313
2.9705
113
A
1527.2505
10.7399
114
A
1532.6999
4.7289
115
A
1534.5093
7.2476
116
A
1543.6366
3.4890
117
A
1628.4091
0.4032
118
A
1630.7611
1.1233
119
A
1634.9629
0.2985
120
A
1646.1386
0.4224
121
A
1646.5884
1.0417
122
A
1648.8726
0.1074
123
A
3034.1513
12.1472
124
A
3042.7347
39.2263
125
A
3062.3678
27.2368
126
A
3069.3082
14.8305
127
A
3073.7982
70.2964
128
A
3091.4681
15.8156
129
A
3100.5627
9.6957
130
A
3111.0538
14.5434
131
A
3121.0342
89.3202
132
A
3128.1786
5.7107
133
A
3162.7442
10.1400
134
A
3176.8084
0.0313
135
A
3181.2312
0.1668
136
A
3181.3984
0.1692
137
A
3186.2576
30.4197
138
A
3191.4908
11.7472
139
A
3192.5169
20.8138
140
A
3201.5669
45.3358
141
A
3203.2288
30.7745
142
A
3205.2184
34.4162
143
A
3211.6814
14.2870
144
A
3214.3726
15.9599
145
A
3237.5399
4.2974
146
A
3239.4787
7.0137
147
A
3255.3521
11.0785
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
I CLAIM NOT TO HAVE CONTROLLED EVENTS, BUT CONFESS PLAINLY THAT EVENTS HAVE CONTROLLED ME. A. LINCOLN