GENERAL INFO
Title:
/Mechanisms/OH_Insertion/Monometallic/OH_Insertion_SN1/Retention Retention
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/7879
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
González Fabra, Joan
Formula:
C 31 H 38 Al 1 N 1 O 8
Calculation type:
Geometry optimization TS
Method(s):
RwB97XD - Grimme-D2
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
SMD-Coulomb.
Solvent
Butanone
Eps= 18.246000
Eps(inf)= 1.901089
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2103.30950867
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
6.7364
-9.1801
2.6238
11.6850
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-208.4838
-419.1139
-206.8111
27.4567
40.8828
-38.9007
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2103.30950867
Eh
Zero-point correction
0.647846
Eh
Thermal correction to Energy
0.689286
Eh
Thermal correction to Enthalpy
0.690230
Eh
Thermal correction to Gibbs Free Energy
0.573813
Eh
Sum of electronic and zero-point Energies
-2102.661662
Eh
Sum of electronic and thermal Energies
-2102.620222
Eh
Sum of electronic and thermal Enthalpies
-2102.619278
Eh
Sum of electronic and thermal Free Energies
-2102.735696
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-197.5294
19.2011
24.7499
27.5246
30.7294
35.4338
40.7646
56.7945
60.8998
62.6523
67.4956
80.4031
83.6305
96.1190
106.8849
115.0355
118.4751
125.5489
135.1909
139.4494
140.8817
153.0990
157.9074
167.4456
176.3766
180.4541
186.1480
187.1056
199.9122
203.1588
211.4867
214.1505
222.9329
225.7156
229.4750
236.1693
261.7260
271.9159
275.3241
283.1744
286.6013
291.7030
299.0901
300.7698
314.7331
345.7057
352.2640
354.0094
361.9673
368.2127
380.8289
382.1658
391.0031
415.7053
427.8875
430.4701
431.6364
462.0775
464.4788
473.5099
516.0873
522.5984
524.8112
525.2374
546.1379
550.4350
552.6825
577.4339
588.0044
591.0435
594.6217
596.5905
598.8363
623.1020
638.6399
655.3137
666.1772
672.0184
709.6609
713.8564
714.9918
742.1189
767.4816
780.8162
793.3446
801.7308
831.5646
862.5225
865.7581
871.6707
877.7146
880.9569
893.8934
896.6014
904.4468
909.6460
922.1547
923.6861
931.8268
945.4713
950.3218
965.2301
966.3972
975.6350
982.6294
986.5204
989.8650
1011.4009
1012.6347
1032.2396
1032.6292
1037.9952
1043.4580
1051.9294
1059.3995
1064.5177
1064.8601
1065.9208
1067.4491
1068.5634
1071.6991
1072.4967
1076.2234
1084.9151
1135.9579
1136.8266
1147.4082
1189.7147
1191.8786
1193.0653
1202.0905
1245.1290
1256.0284
1259.8417
1273.3070
1278.2879
1289.6225
1292.2687
1308.8187
1309.7096
1312.3966
1319.3779
1333.7663
1336.9251
1339.7698
1347.6937
1353.0405
1363.4267
1365.7800
1369.7994
1378.1568
1405.6693
1408.0693
1408.4414
1412.0606
1412.6571
1415.4353
1420.0397
1423.9484
1424.7637
1446.8040
1452.2277
1455.6497
1456.5966
1458.9536
1461.6092
1469.6750
1471.8374
1474.1913
1474.8173
1476.1859
1477.3401
1479.3076
1480.9344
1485.0578
1486.8204
1489.8382
1495.0154
1503.6322
1504.9506
1508.2555
1508.9686
1531.4383
1532.6604
1546.1083
1636.7759
1647.1756
1649.2971
1655.7336
1683.8773
1684.6336
1687.2785
1814.5474
2915.7845
3035.6736
3037.8451
3039.2467
3040.8110
3042.1130
3042.9958
3045.0378
3047.5230
3050.7754
3090.5879
3099.2838
3100.5147
3103.0312
3104.4947
3104.9460
3105.9306
3107.5871
3110.7159
3111.2277
3114.0841
3128.1555
3129.2645
3130.6931
3134.5280
3140.2515
3147.8504
3164.2360
3164.3129
3166.3117
3172.2101
3174.5760
3175.0477
3178.2377
3210.8813
3334.0739
3656.5133
3901.9414
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
6.7364
-9.1801
2.6238
11.6850
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-208.4838
-419.1140
-206.8111
27.4568
40.8829
-38.9005
Report data
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