GENERAL INFO
Title:
/Mechanisms/OEp_Insertion/Monometallic/Methyl_Model/Ensemble Ensemble
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/8193
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
González Fabra, Joan
Formula:
C 32 H 39 Al 1 N 1 O 8
Calculation type:
Geometry optimization Minimum
Method(s):
RwB97XD - Grimme-D2
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
-1 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:
-2142.21090198
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-9.6390
-46.7059
-16.2808
50.3926
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-280.0034
-736.7052
-310.7421
-93.3767
-28.6743
-160.0194
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2142.21090198
Eh
Zero-point correction
0.665488
Eh
Thermal correction to Energy
0.709246
Eh
Thermal correction to Enthalpy
0.710191
Eh
Thermal correction to Gibbs Free Energy
0.585181
Eh
Sum of electronic and zero-point Energies
-2141.545414
Eh
Sum of electronic and thermal Energies
-2141.501656
Eh
Sum of electronic and thermal Enthalpies
-2141.500711
Eh
Sum of electronic and thermal Free Energies
-2141.625721
Eh
IR spectrum
Selected frequency:
.... select ....
Base
2.5575
24.7776
26.0081
30.7169
36.0549
40.4749
44.6445
48.7019
52.7369
62.5955
62.8315
74.7531
79.9441
88.3986
91.1036
91.6831
95.4541
99.7272
107.9097
112.7051
121.7842
127.6212
146.1327
151.5375
153.3437
166.0646
169.8865
178.1840
183.2679
188.6753
194.4922
201.2553
205.2953
209.1540
215.9040
229.0289
232.4930
236.7716
255.5921
265.0668
276.2209
278.8150
283.4033
288.5348
294.1293
308.6866
314.9416
349.8628
354.2088
360.8287
368.5430
381.0436
382.2931
397.7727
426.4855
428.5387
436.1478
455.9257
458.9816
468.6607
500.2519
509.5120
522.6934
524.1619
526.1349
543.9165
545.9386
550.2321
570.1612
584.2141
588.0431
594.2624
598.8799
601.3300
619.5728
638.9371
646.8447
655.6369
664.6902
668.4595
671.1811
704.8838
712.7815
714.7814
782.1837
794.9369
796.7065
834.1188
857.4640
863.5240
870.3054
880.1495
892.9318
897.4970
906.3175
921.2933
925.1885
933.2451
941.2822
960.9347
964.4123
965.7045
973.9466
981.8531
983.7285
987.1484
997.9563
1010.3163
1012.4270
1031.3387
1035.5373
1038.5261
1048.7432
1057.4165
1059.5056
1063.9999
1065.2311
1066.3546
1068.3644
1070.1871
1071.2123
1072.0821
1089.7506
1122.8543
1143.8521
1145.7380
1149.4292
1180.7835
1191.8639
1194.3496
1195.0237
1198.2514
1227.1306
1258.2861
1260.1345
1265.8639
1274.8162
1292.1438
1292.6571
1300.9597
1308.3451
1312.6623
1315.5853
1326.0395
1337.2878
1338.6292
1346.7484
1347.6200
1364.7243
1368.0745
1376.3727
1380.4958
1395.3757
1401.6879
1402.3240
1406.8137
1408.4820
1410.4759
1414.4814
1415.8688
1417.2970
1419.7616
1422.0355
1424.9833
1450.7737
1453.3620
1454.7848
1456.1025
1460.5819
1463.5217
1466.8953
1470.4337
1471.8868
1473.1565
1474.4708
1477.4713
1480.9991
1482.6193
1483.4724
1485.1875
1491.0050
1494.3798
1503.0038
1503.7254
1506.0578
1507.3182
1507.8249
1528.4517
1533.6847
1534.4793
1549.8914
1645.9066
1648.2057
1648.9030
1683.6439
1684.5301
1686.9368
2452.4729
2989.8850
2992.9325
2998.1054
3010.9557
3014.0799
3017.5023
3018.5655
3035.4990
3037.3359
3039.1657
3045.2930
3046.8325
3047.3313
3048.5224
3088.7174
3095.9192
3097.1088
3097.6768
3099.5329
3104.3503
3105.1429
3108.1894
3109.1905
3112.5882
3118.6860
3119.5466
3121.6224
3124.4320
3124.7306
3131.9761
3133.8980
3134.9349
3155.2451
3160.2264
3166.0740
3167.1813
3171.6769
3176.2282
3725.6141
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-9.6390
-46.7059
-16.2808
50.3926
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-280.0035
-736.7053
-310.7421
-93.3767
-28.6743
-160.0193
Report data
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