WebMO Job Summary
408792: C28H26BrOP Z isomer oxaphosphetane conf 2, 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
28
H
26
BrOP
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-4073.66713362 Hartree
ZPE
0.459146 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-4073.179841 Hartree
Enthalpy
-4073.178897 Hartree
Free Energy
-4073.269044 Hartree
C
v
110.693 cal/mol-K
Entropy
189.730 cal/mol-K
Dipole Moment
3.6533 Debye
Server
class (410362)
CPU time
777862.6 sec
Geometry Sequence Energies
Step
Energy (au)
0
-4073.66659488
1
-4073.66703194
2
-4073.66711330
3
-4073.66709499
4
-4073.66712650
5
-4073.66713332
6
-4073.66713371
7
-4073.66713366
8
-4073.66713362
9
-4073.66713362
10
-4073.66713362
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.17673
0.00589507825
b
0.08153
0.00271954807
c
0.07595
0.00253341930
Partial Charges
Atom
Symbol
Charge
1
P
0.594992
2
O
-0.206471
3
C
0.380500
4
C
0.125264
5
C
-0.644686
6
H
0.120811
7
H
0.150381
8
H
0.129263
9
H
0.122109
10
C
0.492180
11
C
-0.361042
12
C
0.164468
13
C
-0.436050
14
C
-0.242319
15
C
-0.290915
16
H
0.094615
17
H
0.087779
18
H
0.113709
19
Br
-0.061244
20
H
0.163881
21
C
-0.555288
22
H
0.144673
23
H
0.131211
24
H
0.146416
25
C
1.180724
26
C
-0.305820
27
C
-0.458981
28
C
-0.100988
29
C
-0.383472
30
C
-0.333268
31
H
0.133849
32
H
0.085064
33
H
0.086285
34
H
0.092577
35
H
0.120385
36
C
0.807166
37
C
-0.279285
38
C
-0.509618
39
C
-0.074158
40
C
-0.317460
41
C
-0.390973
42
H
0.120570
43
H
0.079779
44
H
0.080864
45
H
0.081150
46
H
0.121647
47
C
0.388404
48
C
-0.215878
49
C
-0.247207
50
C
0.039499
51
C
-0.421640
52
C
-0.274972
53
H
0.124892
54
H
0.085805
55
H
0.086781
56
H
0.087990
57
H
0.146055
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
15.5233
0.0187
2
A
20.7545
0.0783
3
A
25.2034
0.0600
4
A
36.0156
0.0627
5
A
46.3193
0.1296
6
A
49.1324
0.0406
7
A
61.4605
0.0554
8
A
70.1691
0.0417
9
A
83.1644
0.1570
10
A
91.2184
0.2566
11
A
97.9214
0.0610
12
A
130.0971
0.0967
13
A
136.1782
0.1208
14
A
174.0222
0.2853
15
A
192.3300
0.8239
16
A
209.6835
0.3810
17
A
211.9463
0.3391
18
A
220.1504
0.2667
19
A
225.2379
0.1771
20
A
238.1534
0.2576
21
A
241.2411
0.1082
22
A
250.0183
0.0623
23
A
259.8644
0.6200
24
A
263.8629
0.1807
25
A
277.5751
0.0695
26
A
298.2858
0.1389
27
A
301.2043
0.9656
28
A
316.6438
1.2953
29
A
359.2566
1.1530
30
A
393.4431
10.7803
31
A
406.0719
1.0674
32
A
406.6296
1.9233
33
A
409.7690
0.2829
34
A
418.1920
0.7251
35
A
452.7088
5.0633
36
A
459.7780
4.3729
37
A
486.1367
15.0077
38
A
508.4786
1.9012
39
A
517.2440
39.8291
40
A
541.8274
87.3412
41
A
549.6524
36.8268
42
A
582.1661
49.1883
43
A
617.3179
14.8679
44
A
633.9528
8.5219
45
A
634.6839
4.4822
46
A
636.4890
0.5346
47
A
648.8236
43.8146
48
A
673.3694
23.0900
49
A
684.3601
27.2619
50
A
703.0773
25.3990
51
A
709.6909
34.5509
52
A
714.1827
67.0899
53
A
715.8175
67.2049
54
A
717.8210
3.2280
55
A
720.0846
15.8926
56
A
751.3203
176.9828
57
A
761.4421
41.0095
58
A
768.6674
11.0226
59
A
772.7973
15.5381
60
A
777.3131
22.5358
61
A
800.4908
19.5003
62
A
861.3342
0.2718
63
A
863.3256
0.1223
64
A
866.6691
1.2786
65
A
902.9575
3.6334
66
A
914.9699
32.6933
67
A
921.1996
19.5213
68
A
933.5653
6.5906
69
A
938.8948
8.0236
70
A
942.4316
9.1696
71
A
946.7470
1.7271
72
A
988.3408
1.0864
73
A
990.0389
0.2876
74
A
992.1304
14.9194
75
A
994.5934
0.1669
76
A
996.9496
0.7458
77
A
1006.5908
0.1167
78
A
1007.1771
0.0740
79
A
1009.4672
0.1447
80
A
1016.6524
4.5753
81
A
1018.3099
1.2458
82
A
1019.1596
2.7609
83
A
1020.3258
0.9609
84
A
1036.7749
10.7761
85
A
1046.2839
0.7844
86
A
1047.2206
0.3713
87
A
1048.5120
1.8459
88
A
1079.2117
22.6927
89
A
1083.4702
47.2371
90
A
1092.1894
26.0102
91
A
1092.9379
12.9953
92
A
1095.9027
24.1647
93
A
1099.8567
0.9100
94
A
1102.4563
2.6516
95
A
1107.1520
5.9887
96
A
1110.9129
15.1521
97
A
1119.5113
8.0228
98
A
1132.3066
6.4084
99
A
1174.7805
9.2880
100
A
1182.7684
0.4548
101
A
1184.6608
0.3484
102
A
1185.2961
0.4474
103
A
1187.6832
13.1018
104
A
1196.1327
0.5436
105
A
1212.0938
2.9833
106
A
1214.9897
5.9133
107
A
1216.6281
1.2624
108
A
1269.0838
37.9070
109
A
1297.3072
0.8335
110
A
1299.4129
6.9529
111
A
1302.5538
2.9781
112
A
1309.5470
1.8016
113
A
1334.9203
3.4928
114
A
1356.9285
1.0381
115
A
1358.2660
0.8101
116
A
1363.0322
1.6170
117
A
1373.9341
7.6028
118
A
1409.5083
7.0446
119
A
1419.1496
3.1396
120
A
1445.3023
18.8186
121
A
1467.1838
12.3418
122
A
1467.2914
10.2063
123
A
1470.4707
11.4398
124
A
1486.7061
1.1927
125
A
1489.4547
13.7552
126
A
1493.2276
4.6463
127
A
1497.9871
9.3698
128
A
1508.8622
29.1068
129
A
1519.3918
6.2820
130
A
1520.9447
10.1295
131
A
1522.1525
5.6166
132
A
1599.3938
39.7324
133
A
1609.2352
0.1702
134
A
1610.4209
1.3248
135
A
1612.4087
0.7247
136
A
1624.6302
0.4281
137
A
1625.2270
0.4178
138
A
1627.1220
1.0187
139
A
1630.7077
30.7817
140
A
3018.3970
35.5489
141
A
3031.4272
15.4756
142
A
3062.1506
15.5705
143
A
3068.0224
33.2148
144
A
3099.7629
24.5924
145
A
3102.5294
13.1226
146
A
3103.5691
32.4017
147
A
3153.6308
0.9610
148
A
3159.9750
0.2050
149
A
3160.2928
0.9760
150
A
3161.9253
9.2919
151
A
3166.8188
6.8677
152
A
3169.0518
2.4758
153
A
3169.5591
12.5800
154
A
3173.6518
20.4949
155
A
3180.0914
16.3249
156
A
3181.9056
21.8988
157
A
3182.2431
24.7211
158
A
3183.1249
10.3244
159
A
3187.7178
5.7773
160
A
3190.3637
7.5472
161
A
3195.0206
12.1960
162
A
3202.3219
2.9555
163
A
3203.4505
5.6417
164
A
3214.2358
5.7581
165
A
3220.7706
1.8680
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
HE THAT FOLLOWS NATURE IS NEVER LOST. -- BACON