WebMO Job Summary
409569: C28H26BrOP Z 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
-4073.67407395 Hartree
ZPE
0.458815 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-4073.187070 Hartree
Enthalpy
-4073.186126 Hartree
Free Energy
-4073.276554 Hartree
C
v
110.818 cal/mol-K
Entropy
190.322 cal/mol-K
Dipole Moment
4.9532 Debye
Server
class (411138)
CPU time
373931.8 sec
Geometry Sequence Energies
Step
Energy (au)
0
-4073.67400640
1
-4073.67400245
2
-4073.67403354
3
-4073.67406750
4
-4073.67407142
5
-4073.67407299
6
-4073.67407366
7
-4073.67407395
8
-4073.67407395
9
-4073.67407395
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.17653
0.00588840697
b
0.08134
0.00271321035
c
0.07574
0.00252641446
Partial Charges
Atom
Symbol
Charge
1
P
0.635796
2
O
-0.221306
3
C
0.412646
4
C
0.137393
5
C
-0.658837
6
H
0.129508
7
H
0.144290
8
H
0.138104
9
H
0.128226
10
C
0.450648
11
C
-0.356505
12
C
0.156861
13
C
-0.437283
14
C
-0.269955
15
C
-0.296305
16
H
0.117229
17
H
0.107711
18
H
0.129214
19
Br
-0.071117
20
H
0.167138
21
C
-0.578913
22
H
0.147083
23
H
0.143320
24
H
0.151156
25
C
1.140395
26
C
-0.294800
27
C
-0.493869
28
C
-0.121014
29
C
-0.399509
30
C
-0.314044
31
H
0.144025
32
H
0.102753
33
H
0.103494
34
H
0.106318
35
H
0.130030
36
C
0.769477
37
C
-0.270357
38
C
-0.539475
39
C
-0.096342
40
C
-0.350682
41
C
-0.378284
42
H
0.133106
43
H
0.096351
44
H
0.097875
45
H
0.096809
46
H
0.128417
47
C
0.406851
48
C
-0.217132
49
C
-0.284745
50
C
0.014880
51
C
-0.454227
52
C
-0.264863
53
H
0.140191
54
H
0.103761
55
H
0.104541
56
H
0.103835
57
H
0.150135
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
12.9632
0.0337
2
A
21.5244
0.1340
3
A
24.5332
0.0803
4
A
35.1891
0.0995
5
A
46.3216
0.0708
6
A
48.4553
0.1027
7
A
61.7695
0.0819
8
A
69.7114
0.0451
9
A
81.3154
0.3069
10
A
91.4104
0.5108
11
A
96.8835
0.0872
12
A
128.6174
0.0719
13
A
135.6158
0.2456
14
A
173.6005
0.3835
15
A
191.6824
1.1063
16
A
209.4619
0.7330
17
A
212.2070
0.4751
18
A
219.1408
0.6460
19
A
224.4360
0.4535
20
A
237.8513
0.4567
21
A
246.5223
0.1995
22
A
250.5113
0.1220
23
A
259.5893
1.0674
24
A
264.2097
0.1637
25
A
276.6784
0.1650
26
A
297.0341
0.4226
27
A
299.4020
2.1343
28
A
315.6738
2.6124
29
A
358.7444
2.0266
30
A
392.1257
20.7226
31
A
405.2968
5.5132
32
A
406.8422
0.3532
33
A
409.9490
0.3874
34
A
417.6045
1.3581
35
A
451.8796
8.9892
36
A
459.3106
8.6739
37
A
486.5342
27.1854
38
A
508.4052
4.1952
39
A
515.5705
75.3948
40
A
540.6585
150.6537
41
A
547.9627
66.5521
42
A
581.7719
92.0946
43
A
616.2635
27.3259
44
A
632.7822
21.5956
45
A
633.4645
3.4204
46
A
635.4504
1.1546
47
A
645.9073
82.9391
48
A
670.2806
48.8160
49
A
681.4043
42.1446
50
A
700.4913
53.6921
51
A
708.5424
68.2536
52
A
713.9185
102.4320
53
A
715.1320
94.5716
54
A
717.7064
3.7493
55
A
719.7170
30.8237
56
A
745.1764
310.8291
57
A
760.6039
45.8715
58
A
768.0521
3.8453
59
A
772.0682
15.1023
60
A
775.6683
26.2243
61
A
800.9618
32.3775
62
A
862.1278
0.2496
63
A
864.4909
0.1157
64
A
866.8427
1.4523
65
A
900.8894
7.5195
66
A
912.1580
83.0273
67
A
924.7896
7.2378
68
A
932.2812
27.0340
69
A
939.2613
4.6913
70
A
942.7639
3.5203
71
A
948.6595
2.4634
72
A
991.3630
22.7896
73
A
994.1370
2.1536
74
A
996.8050
2.3014
75
A
997.7840
0.1706
76
A
999.9541
1.3108
77
A
1010.4178
0.1773
78
A
1012.0194
0.1505
79
A
1014.2071
0.5249
80
A
1014.4211
8.4389
81
A
1016.4604
3.1557
82
A
1016.8965
2.6397
83
A
1019.0894
1.4843
84
A
1035.7452
18.8858
85
A
1043.8603
2.4489
86
A
1045.1872
0.6865
87
A
1046.6594
4.0757
88
A
1078.1222
32.1443
89
A
1079.8681
86.6502
90
A
1089.4870
11.6993
91
A
1091.8215
47.8923
92
A
1093.2698
34.5688
93
A
1097.8630
2.0064
94
A
1099.1959
3.0571
95
A
1105.1221
6.9037
96
A
1109.5534
25.6292
97
A
1118.7324
10.8486
98
A
1131.0470
8.0805
99
A
1173.0229
17.6373
100
A
1177.6053
0.5699
101
A
1180.6066
0.2819
102
A
1181.3813
0.2781
103
A
1187.9243
16.9898
104
A
1194.1963
0.4486
105
A
1208.3834
4.6220
106
A
1209.3481
8.0215
107
A
1212.3876
1.0162
108
A
1266.5895
52.6514
109
A
1295.5003
3.1508
110
A
1296.9099
10.1159
111
A
1299.7054
4.4088
112
A
1306.8776
2.2961
113
A
1333.8554
4.0187
114
A
1354.9844
2.1287
115
A
1355.9831
1.8808
116
A
1362.2989
3.6483
117
A
1372.2390
11.2771
118
A
1406.9642
6.5693
119
A
1414.5192
3.8877
120
A
1443.9487
31.8797
121
A
1464.8915
21.1417
122
A
1465.4744
15.1763
123
A
1468.6121
21.8684
124
A
1481.5276
2.7264
125
A
1483.9711
21.0108
126
A
1486.8372
5.1118
127
A
1493.3539
16.7472
128
A
1506.6514
41.2667
129
A
1517.2019
8.5897
130
A
1519.3755
15.2672
131
A
1520.9425
8.8734
132
A
1594.7034
64.4770
133
A
1605.9956
0.3065
134
A
1607.9321
1.9934
135
A
1609.9092
1.1732
136
A
1621.3233
1.0528
137
A
1621.7429
0.4964
138
A
1624.0810
2.2619
139
A
1628.8538
42.4444
140
A
3018.9601
55.4558
141
A
3031.1302
26.3894
142
A
3065.7501
23.5322
143
A
3070.2915
46.1745
144
A
3097.8709
16.8846
145
A
3099.9719
78.2741
146
A
3104.3147
25.8684
147
A
3154.4445
2.0193
148
A
3161.5476
12.9077
149
A
3162.7103
0.7866
150
A
3163.6073
0.3926
151
A
3170.2218
7.6620
152
A
3171.5285
7.2928
153
A
3171.8465
15.2379
154
A
3172.3746
31.1185
155
A
3180.4890
21.0721
156
A
3181.3737
35.4612
157
A
3183.9411
36.2243
158
A
3186.5028
16.2851
159
A
3187.9766
17.9514
160
A
3192.3780
7.8232
161
A
3197.7959
20.0031
162
A
3202.1488
9.4427
163
A
3203.2484
4.5802
164
A
3212.6636
10.9929
165
A
3220.9430
2.0509
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE WISE MAN HAS THE POWER TO REASON AWAY WHAT A FOOL BELIEVES. - DOOBIE BROTHERS