GENERAL INFO
Title:
/Anisole-alternative-TSs Na-anisol-BR-product-solv_scanCHb_ts1b
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/280977
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
Mu, Manting
Formula:
C35H71BN3O2Si3Na
Calculation type:
Single point Structure
Method(s):
RwB97XD - Grimme-D2
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2746.42525369
Eh
Zero-point correction
1.011860
Eh
Thermal correction to Energy
1.074244
Eh
Thermal correction to Enthalpy
1.075188
Eh
Thermal correction to Gibbs Free Energy
0.913950
Eh
Sum of electronic and zero-point Energies
-2745.413394
Eh
Sum of electronic and thermal Energies
-2745.351010
Eh
Sum of electronic and thermal Enthalpies
-2745.350066
Eh
Sum of electronic and thermal Free Energies
-2745.511303
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-1428.3453
13.8745
18.6393
21.4892
23.6895
26.6589
36.3702
41.8720
44.1455
48.1673
53.9091
59.6801
61.5270
64.4821
70.4621
72.9775
74.3436
77.6357
80.5980
82.2703
86.9566
92.9600
98.6723
100.6142
107.9588
113.6686
115.6896
119.5069
123.5347
130.2682
134.0101
139.4472
143.3945
148.1790
153.6009
157.2081
159.4414
160.4279
161.7677
163.7881
165.0448
167.7692
172.5141
174.9059
180.9288
189.6979
190.5833
193.2176
198.3016
205.1962
209.1631
215.7025
217.9043
222.1459
224.9218
226.1285
231.1127
232.6243
237.4673
239.4901
242.1306
247.9430
249.8041
257.1313
265.7796
272.2166
275.4587
278.6017
286.4722
287.9629
293.0990
305.3933
306.5163
319.2212
322.3755
328.8759
333.3169
363.8567
370.4074
372.8837
389.3323
405.3293
421.3694
426.8935
432.8384
445.4229
454.2404
467.0922
471.1131
474.8214
480.1175
497.3913
506.9953
523.0375
544.5918
563.2775
575.6525
579.3194
589.1701
604.6706
607.3806
608.0909
615.0914
650.8190
658.7240
677.2800
680.4650
686.5396
689.4717
694.1875
695.5625
696.6979
700.5393
710.7262
710.8436
713.6938
722.3085
724.2953
730.9892
739.0036
742.6122
762.5161
764.7942
771.8126
781.6116
784.5023
788.1600
800.5606
802.8987
807.8624
812.4137
819.8160
825.8622
830.3796
853.2095
857.7035
865.4989
868.6439
872.4552
877.1873
882.5573
885.5631
889.4101
896.0375
902.1625
906.9544
928.9143
939.5187
954.0183
955.0739
967.7268
972.5310
980.9038
1002.0896
1002.6242
1011.9132
1034.1141
1050.8054
1051.5822
1072.8122
1073.3262
1074.9351
1080.3222
1083.5864
1084.5836
1086.9991
1098.4820
1103.1476
1114.7380
1115.3356
1117.6755
1135.3883
1137.7410
1149.6275
1154.6760
1161.6757
1173.0723
1177.6957
1189.9717
1192.9286
1196.0344
1197.4004
1199.7516
1204.0387
1207.1457
1212.4572
1215.6973
1223.9142
1246.5535
1266.6156
1270.9978
1285.8514
1289.8366
1297.4323
1302.4711
1307.2691
1309.6271
1310.2096
1311.7370
1313.3807
1315.1548
1317.0402
1318.5203
1319.6258
1321.7901
1322.8154
1328.0111
1335.7278
1345.0373
1351.8741
1354.2835
1369.3151
1402.9549
1405.8781
1410.4718
1416.1628
1428.7424
1443.9401
1446.3214
1452.4205
1457.8015
1463.5245
1466.5298
1467.0240
1468.0965
1469.4802
1469.9705
1472.0422
1472.8785
1474.3383
1475.4015
1475.7010
1477.2690
1480.2427
1481.9258
1482.8584
1484.0828
1485.1411
1485.5923
1488.5885
1490.2010
1491.0203
1491.9011
1492.1483
1493.2265
1495.0701
1496.7297
1497.9827
1498.2192
1502.6451
1504.4698
1506.5643
1507.2033
1509.8099
1512.9814
1514.6969
1516.8244
1518.0633
1518.8832
1521.5019
1522.8461
1527.3418
1528.4214
1532.2385
1534.4241
1536.5447
1542.6424
1630.3478
1660.1144
1663.7609
1680.5506
1692.9767
2944.1646
2948.2728
2962.7386
2969.6549
2973.0309
2975.2842
2978.3493
2991.1032
2992.0694
3013.2115
3028.9228
3033.4287
3034.2668
3044.7746
3045.9763
3051.1603
3051.4704
3056.8965
3057.3438
3058.7310
3058.8500
3059.6754
3064.0396
3065.4290
3092.5253
3098.2697
3099.7260
3100.1066
3103.2784
3113.2077
3119.9835
3121.8031
3121.8262
3123.6222
3127.6740
3129.5395
3132.7978
3133.6458
3133.8919
3139.6396
3140.6586
3143.5355
3144.0541
3145.9803
3146.5902
3148.6635
3148.9613
3150.2907
3153.0796
3154.8811
3155.8684
3158.4264
3160.5081
3160.7707
3165.1047
3168.3269
3176.1306
3181.4480
3182.3972
3182.9826
3184.2092
3188.4872
3201.1146
3201.4966
3202.2676
3213.2489
3217.1682
3231.8263
3233.8475
3249.9515
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.0986
8.8347
-2.1802
9.1658
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-298.8329
-294.7274
-297.7059
12.9592
-8.5099
4.4712
Report data
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