WebMO Job Summary
409570: C28H26BrOP E isomer oxaphosphetane conf 2 THF, 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=Tetrahydrofuran)
Method
B3LYP
Stoichiometry
C
28
H
26
BrOP
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-4073.67526506 Hartree
ZPE
0.458752 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-4073.188276 Hartree
Enthalpy
-4073.187332 Hartree
Free Energy
-4073.278116 Hartree
C
v
110.896 cal/mol-K
Entropy
191.072 cal/mol-K
Dipole Moment
4.9141 Debye
Server
class (411139)
CPU time
449047 sec
Geometry Sequence Energies
Step
Energy (au)
0
-4073.67520504
1
-4073.67520494
2
-4073.67521938
3
-4073.67526255
4
-4073.67526389
5
-4073.67526496
6
-4073.67526506
7
-4073.67526516
8
-4073.67526521
9
-4073.67526521
10
-4073.67526517
11
-4073.67526511
12
-4073.67526506
13
-4073.67526506
14
-4073.67526506
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.16707
0.00557285534
b
0.08143
0.00271621243
c
0.07615
0.00254009058
Partial Charges
Atom
Symbol
Charge
1
P
0.781921
2
O
-0.260947
3
C
0.457602
4
C
-0.003189
5
C
-0.593433
6
H
0.132441
7
H
0.143792
8
H
0.140307
9
H
0.137658
10
C
-0.678107
11
H
0.152611
12
H
0.146863
13
H
0.150745
14
C
0.422548
15
C
-0.558847
16
C
-0.205457
17
C
-0.398714
18
C
0.452306
19
C
-0.270001
20
H
0.149154
21
Br
-0.074935
22
H
0.129851
23
H
0.107514
24
H
0.114247
25
C
0.997340
26
C
-0.454394
27
C
-0.577078
28
C
-0.093385
29
C
-0.381589
30
C
-0.317386
31
H
0.137355
32
H
0.102865
33
H
0.103677
34
H
0.104296
35
H
0.150241
36
C
0.671932
37
C
-0.271320
38
C
-0.558669
39
C
-0.089631
40
C
-0.309431
41
C
-0.320235
42
H
0.125595
43
H
0.097098
44
H
0.098043
45
H
0.097480
46
H
0.125515
47
C
0.433817
48
C
-0.163430
49
C
-0.159590
50
C
0.013224
51
C
-0.420980
52
C
-0.299481
53
H
0.130657
54
H
0.103335
55
H
0.104228
56
H
0.103692
57
H
0.140277
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
9.1002
0.0855
2
A
22.6557
0.1724
3
A
25.1615
0.0200
4
A
34.9209
0.1569
5
A
44.2947
0.0308
6
A
52.6855
0.0200
7
A
63.1831
0.0823
8
A
66.8337
0.0720
9
A
82.7005
0.4343
10
A
94.7865
0.0036
11
A
96.5959
0.2035
12
A
125.6801
0.0773
13
A
144.1533
0.0238
14
A
166.1795
0.1948
15
A
189.5611
0.7436
16
A
203.2731
0.4347
17
A
209.4213
0.9322
18
A
217.5482
0.2624
19
A
223.3212
0.1295
20
A
230.2771
0.8255
21
A
235.7505
0.7733
22
A
249.3985
0.4757
23
A
254.2482
0.5874
24
A
265.3885
0.1414
25
A
278.0359
0.7336
26
A
297.9114
1.2596
27
A
302.4254
1.4743
28
A
322.6219
1.2769
29
A
369.1094
2.8362
30
A
386.0350
24.0231
31
A
400.1977
3.5030
32
A
407.3113
0.0861
33
A
409.3356
0.1703
34
A
416.6030
1.1328
35
A
446.4584
15.3909
36
A
455.8953
8.2790
37
A
481.8931
1.3650
38
A
501.1149
67.0091
39
A
523.5320
7.6551
40
A
536.0933
127.3444
41
A
565.3073
175.8112
42
A
585.5029
14.7171
43
A
612.0931
31.0834
44
A
633.2003
2.3528
45
A
633.6677
14.2773
46
A
635.0838
0.7963
47
A
648.1838
84.1249
48
A
669.4093
37.8667
49
A
682.3363
43.8780
50
A
703.0795
53.3156
51
A
708.6007
44.9504
52
A
713.7086
12.0581
53
A
714.6233
79.6902
54
A
715.6311
176.7898
55
A
718.0480
9.5891
56
A
743.3232
336.4933
57
A
759.1793
31.2041
58
A
767.8500
6.2263
59
A
771.2754
7.7806
60
A
775.8958
10.2564
61
A
799.9322
36.2314
62
A
861.8893
0.7512
63
A
862.8948
0.1346
64
A
867.0924
0.4998
65
A
892.5548
35.6643
66
A
908.2975
54.9418
67
A
921.4138
0.5447
68
A
923.2887
43.4516
69
A
938.1938
0.4118
70
A
941.0318
1.4459
71
A
946.9556
1.7713
72
A
987.6199
14.2017
73
A
994.0378
0.7645
74
A
995.1895
0.6805
75
A
995.7268
0.0722
76
A
998.8557
1.3114
77
A
1009.2671
0.2351
78
A
1012.0245
0.2406
79
A
1013.7135
0.1446
80
A
1014.6833
9.6650
81
A
1016.1718
3.2157
82
A
1017.0411
0.9677
83
A
1018.9858
0.9307
84
A
1031.0778
36.4745
85
A
1043.7356
3.7710
86
A
1044.7270
1.6933
87
A
1046.5487
4.8103
88
A
1076.0013
8.3824
89
A
1080.8715
73.1479
90
A
1091.6525
25.4450
91
A
1093.0643
44.7409
92
A
1093.6028
36.2640
93
A
1097.5303
0.7336
94
A
1098.6028
2.3004
95
A
1105.0193
11.8114
96
A
1108.8572
26.5284
97
A
1122.5900
5.8340
98
A
1142.3778
20.0767
99
A
1176.4874
20.4923
100
A
1178.0824
0.6426
101
A
1180.6222
0.1926
102
A
1181.5310
0.8737
103
A
1193.1354
0.7537
104
A
1207.5846
4.9297
105
A
1208.7911
6.2027
106
A
1211.8972
0.3466
107
A
1213.3575
14.4890
108
A
1252.3802
72.5542
109
A
1295.3788
1.0341
110
A
1297.3534
11.0406
111
A
1299.9344
6.2419
112
A
1307.7599
1.9367
113
A
1333.5088
3.3686
114
A
1354.0739
2.1126
115
A
1356.0572
2.0956
116
A
1361.6098
3.1616
117
A
1374.0249
11.1563
118
A
1406.3830
9.6611
119
A
1417.2937
4.6080
120
A
1444.0254
30.0156
121
A
1465.0409
20.2115
122
A
1465.6631
15.1116
123
A
1468.9280
21.9171
124
A
1480.0809
3.9362
125
A
1482.8322
2.9163
126
A
1495.1175
17.9602
127
A
1498.1673
9.3613
128
A
1506.9907
37.7840
129
A
1517.4395
8.7203
130
A
1519.3609
16.2224
131
A
1520.6083
6.6704
132
A
1595.2545
70.5311
133
A
1606.3340
0.0334
134
A
1607.7478
1.0969
135
A
1609.9357
1.9382
136
A
1621.5192
0.5810
137
A
1621.9845
0.6814
138
A
1624.1277
4.7934
139
A
1628.2014
40.7988
140
A
3010.1822
65.3327
141
A
3039.5760
29.6200
142
A
3067.1127
29.4318
143
A
3070.1752
23.6620
144
A
3101.1454
41.6039
145
A
3103.3698
16.5578
146
A
3118.3507
47.5081
147
A
3154.0895
2.5965
148
A
3160.8953
7.7758
149
A
3161.5060
0.8027
150
A
3163.4371
0.2041
151
A
3167.8645
3.6025
152
A
3168.7394
6.4193
153
A
3170.2894
34.7282
154
A
3171.8672
14.0762
155
A
3176.2887
20.0897
156
A
3181.0387
37.3063
157
A
3183.0245
16.4019
158
A
3184.0647
40.2805
159
A
3186.0825
21.3073
160
A
3193.3579
3.9962
161
A
3198.4990
24.7481
162
A
3199.7692
6.9482
163
A
3203.0557
4.3852
164
A
3216.1198
11.6046
165
A
3221.6809
3.8026
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
NOTHING WILL BE ATTEMPTED IF ALL POSSIBLE OBJECTIONS MUST FIRST BE OVERCOME. -- THE GOLDEN PRINCIPLE, PAUL DICKSON'S "THE OFFICIAL RULES"