GENERAL INFO
Title:
/Mechanisms/OH_Insertion/Monometallic/OH_Insertion__Water_Concerted/Prod_Isom/Alk_FC
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/7900
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
González Fabra, Joan
Formula:
C 31 H 36 Al 1 N 1 O 7
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:
-2026.36797840
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.9452
0.8641
13.9010
15.5634
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-257.1417
-212.0425
-329.3489
-59.0941
43.7601
137.4302
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2026.36797840
Eh
Zero-point correction
0.606858
Eh
Thermal correction to Energy
0.646216
Eh
Thermal correction to Enthalpy
0.647160
Eh
Thermal correction to Gibbs Free Energy
0.532569
Eh
Sum of electronic and zero-point Energies
-2025.761121
Eh
Sum of electronic and thermal Energies
-2025.721762
Eh
Sum of electronic and thermal Enthalpies
-2025.720818
Eh
Sum of electronic and thermal Free Energies
-2025.835409
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-33.5443
10.6655
14.7008
21.9004
27.4929
31.7847
38.4227
45.0922
49.9866
54.6751
66.0476
69.3317
78.8161
84.9095
87.4472
109.4949
129.7122
133.6149
146.6719
151.6231
153.9078
159.4497
166.9661
173.1046
177.4558
185.1908
189.9799
199.0646
209.7283
215.3290
222.9153
225.3560
249.3082
265.1268
267.6699
272.2534
278.7135
288.0578
295.5382
316.9710
330.2748
339.8149
347.8460
354.5364
361.6901
386.5700
393.5491
410.2716
415.7953
421.9573
444.6478
450.6383
462.8415
477.5354
499.5172
506.0318
507.7401
509.8167
521.3615
527.8424
536.0532
552.0492
565.4737
567.0915
570.2979
570.4181
575.8640
584.7010
614.2793
642.9124
647.5024
659.4019
681.0836
687.8842
709.2073
730.4722
743.0465
746.4943
753.3693
766.8180
774.7149
823.7060
838.1085
844.9986
847.3826
848.4755
850.8062
855.2215
873.0185
875.2455
881.1401
882.5574
919.3141
923.1690
926.6309
943.4879
954.8173
955.7667
958.3228
974.5255
977.8349
989.9660
1003.2197
1011.7139
1012.9053
1014.0307
1016.5194
1023.1941
1028.0664
1030.2378
1032.0645
1033.3142
1036.9147
1037.0431
1038.1314
1041.7735
1046.9407
1051.2355
1065.7420
1079.4647
1119.7967
1129.0784
1139.8970
1152.6364
1156.1994
1184.2271
1193.9529
1209.1477
1221.2685
1227.5266
1238.2590
1249.7816
1252.3388
1259.6068
1265.0498
1273.5357
1282.8507
1304.0788
1308.8479
1309.8475
1317.8445
1332.2861
1333.7894
1343.5190
1347.1305
1356.6682
1364.7132
1368.4248
1370.2954
1372.4742
1372.5558
1374.0963
1377.5560
1379.2814
1383.9323
1389.0015
1407.3075
1408.1986
1409.4711
1431.0627
1431.7175
1438.4388
1439.2134
1441.0825
1441.5548
1442.5289
1444.6337
1447.2115
1452.7326
1456.2540
1460.1072
1462.6458
1463.0717
1465.2413
1469.4424
1473.6392
1478.9805
1482.2259
1487.2899
1572.0086
1573.8052
1602.6740
1607.0035
1608.3742
1622.9364
1813.3170
2927.6756
2966.1271
2966.7607
2969.3290
2970.3788
2974.7047
2974.8871
2977.2049
2984.7738
2988.2325
2996.3138
3015.2375
3017.0385
3021.1251
3024.5004
3025.4849
3031.0799
3031.2898
3035.6187
3041.8004
3051.1489
3052.0189
3052.4240
3058.7024
3061.1599
3064.2024
3077.5210
3077.7878
3092.5732
3093.4262
3100.0857
3100.2623
3113.4914
3115.1404
3121.2486
3452.4903
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.9452
0.8641
13.9010
15.5634
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-257.1419
-212.0425
-329.3487
-59.0943
43.7599
137.4301
Report data
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