GENERAL INFO
Title:
/Mechanisms/OH_Insertion/Monometallic/OH_Insertion__Water_Concerted/Alkoxide Alkoxide
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/7918
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
González Fabra, Joan
Formula:
C 30 H 36 Al 1 N 1 O 5
Calculation type:
Geometry optimization Minimum
Method(s):
RB97D3 - Grimme-D3(BJ)
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:
-1837.80160778
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.7265
-4.3933
-5.3740
9.6658
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-248.6993
-304.3878
-225.7804
-81.8291
-12.0299
-75.1383
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1837.80160778
Eh
Zero-point correction
0.590278
Eh
Thermal correction to Energy
0.628438
Eh
Thermal correction to Enthalpy
0.629382
Eh
Thermal correction to Gibbs Free Energy
0.518676
Eh
Sum of electronic and zero-point Energies
-1837.211329
Eh
Sum of electronic and thermal Energies
-1837.173170
Eh
Sum of electronic and thermal Enthalpies
-1837.172225
Eh
Sum of electronic and thermal Free Energies
-1837.282932
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.2788
21.0614
25.9243
26.8291
32.5475
44.1084
49.7728
58.5989
69.9654
78.4773
82.4556
93.2326
98.4687
110.5100
113.3324
115.3752
117.5396
125.2185
135.1756
146.4989
160.7591
165.2309
169.5089
176.8912
181.0858
195.5121
199.5212
216.1033
217.2436
226.7310
259.6280
265.9766
266.3569
272.8976
275.9732
285.2467
288.0404
312.5666
329.4797
337.4677
346.2080
350.1866
356.4245
362.6701
390.9128
408.1162
414.5306
435.6369
450.0421
452.3797
482.7237
494.7284
505.3336
508.8828
511.0884
519.9909
525.0332
536.5285
554.5257
559.5515
570.6441
573.4748
575.5657
583.4506
604.2424
614.3861
647.8032
651.1921
658.4744
684.7045
689.7450
731.1843
739.1277
748.3506
756.5319
776.3287
820.0312
826.1513
838.3364
847.8771
849.6908
853.1860
856.5181
873.0566
876.3213
881.8477
915.1741
926.9309
928.2425
944.4842
952.7300
957.9691
959.5245
962.2096
976.6413
980.3501
1015.7638
1017.7842
1018.0663
1020.1503
1021.9837
1028.0569
1030.5560
1031.3124
1034.5691
1036.5569
1037.9319
1039.2022
1039.2950
1045.2460
1051.8979
1056.2107
1084.1628
1100.4347
1118.7372
1138.8335
1142.6386
1157.6567
1160.6456
1165.3136
1204.7525
1223.7363
1233.5249
1245.0463
1254.2080
1254.9053
1262.8704
1269.8020
1274.5338
1277.2176
1281.5128
1306.6888
1307.9383
1310.2357
1333.2184
1334.3439
1345.9842
1361.1822
1367.9590
1372.3365
1375.3029
1375.7640
1378.6467
1378.9813
1381.7863
1382.4190
1385.6686
1397.5553
1409.0477
1409.7056
1410.6642
1429.2184
1431.6052
1440.1710
1440.9537
1441.8594
1442.2603
1443.4032
1444.1080
1447.1027
1449.4514
1452.4790
1453.9011
1457.0632
1465.2173
1465.5130
1467.3947
1476.3533
1479.1170
1481.9473
1486.7306
1572.5383
1572.9488
1604.4921
1607.4541
1608.7690
1621.7877
2903.6295
2939.6948
2965.7163
2966.6471
2967.7029
2971.5523
2976.3185
2978.2556
2980.0996
2983.0204
2989.5041
3014.2030
3015.8217
3017.4493
3019.7950
3022.4906
3031.6424
3031.9996
3032.3753
3033.1655
3034.6701
3042.0782
3051.8333
3051.9956
3056.2789
3062.2304
3067.5679
3078.9898
3090.9655
3091.0680
3097.8792
3098.7366
3113.1295
3117.3154
3144.2070
3516.2573
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.7265
-4.3933
-5.3740
9.6658
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-248.6992
-304.3869
-225.7804
-81.8292
-12.0301
-75.1390
Report data
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