GENERAL INFO
Title:
/Racemization/From6RingTo5/Al_Cat/No_CO2/FC_Alter FC_Alter
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/8402
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):
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:
-2026.92621103
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.5216
-2.9395
4.4110
5.5148
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-229.0334
-269.5329
-295.5449
-43.7069
22.1289
65.8335
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2026.92621103
Eh
Zero-point correction
0.627657
Eh
Thermal correction to Energy
0.666137
Eh
Thermal correction to Enthalpy
0.667081
Eh
Thermal correction to Gibbs Free Energy
0.558291
Eh
Sum of electronic and zero-point Energies
-2026.298554
Eh
Sum of electronic and thermal Energies
-2026.260074
Eh
Sum of electronic and thermal Enthalpies
-2026.259130
Eh
Sum of electronic and thermal Free Energies
-2026.367920
Eh
IR spectrum
Selected frequency:
.... select ....
Base
26.3696
28.0089
33.3164
40.6797
42.2502
56.0513
59.4746
61.0000
69.3520
74.5020
93.5536
104.6330
112.5803
125.6865
136.1924
148.3538
154.9719
163.0386
167.7734
171.5976
173.2249
181.3748
184.7300
191.9616
193.9916
199.1213
208.9468
212.6421
217.5095
221.3318
227.7824
231.5594
235.1091
239.5456
271.3790
277.3202
280.7862
281.1856
296.9560
298.3439
304.0620
321.6785
351.8181
353.5072
370.7797
384.1715
385.9113
407.5745
428.5369
430.8539
438.2039
440.3813
466.1036
469.2870
475.8993
524.0033
525.4317
527.8479
532.3854
545.4039
546.5947
559.9145
567.9763
590.0807
592.4297
596.0952
598.4481
600.7374
639.6762
673.6863
684.5831
692.8701
715.7963
719.2890
743.0557
775.6701
778.2595
792.6861
794.5351
795.7463
862.9558
878.9731
882.2251
884.1968
891.0261
896.6093
899.9523
906.2049
921.7071
926.1207
933.7809
937.2692
963.8948
965.0066
977.8908
983.7215
986.6327
986.9591
989.3024
1009.8839
1011.2604
1035.7644
1040.6168
1042.7158
1043.1901
1051.9766
1057.7419
1062.0203
1064.4039
1066.6939
1067.3171
1069.2458
1073.4115
1076.4224
1078.8865
1081.5720
1082.3645
1116.8141
1123.2569
1124.6082
1160.6055
1189.1756
1190.8498
1191.7920
1194.2962
1236.3925
1258.2215
1259.6939
1265.2974
1274.8535
1290.5045
1291.3125
1294.3595
1305.2036
1308.5951
1310.1605
1317.5091
1334.1258
1335.1379
1342.9308
1358.9250
1362.2602
1366.7524
1368.9727
1402.1761
1407.8551
1408.7441
1412.4016
1413.3032
1414.3256
1414.9954
1420.0305
1422.6143
1424.3599
1427.0955
1454.2754
1455.2334
1456.6635
1464.8609
1465.0488
1467.2836
1477.9494
1478.3203
1480.4949
1481.3731
1483.0029
1485.9119
1487.2289
1488.3145
1490.5501
1495.6155
1508.7163
1509.1206
1509.8017
1519.1273
1525.4931
1530.8023
1532.4287
1546.1688
1652.1655
1652.7084
1652.9353
1684.1071
1684.6669
1686.9763
1931.9398
3029.0388
3039.0246
3039.3154
3042.7210
3043.4153
3043.8573
3045.8296
3049.0859
3052.0943
3055.1749
3077.8731
3100.0428
3102.0530
3103.8451
3104.9630
3105.5843
3106.2375
3108.7306
3109.5590
3110.6730
3127.6680
3128.0882
3129.1908
3131.7677
3133.9597
3134.3671
3139.8703
3156.7413
3166.5465
3167.8871
3168.7987
3170.2384
3174.5204
3182.6043
3238.8412
3883.4468
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.5216
-2.9395
4.4111
5.5148
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-229.0333
-269.5328
-295.5450
-43.7070
22.1290
65.8336
Report data
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