GENERAL INFO
Title:
/Racemization/From6RingTo5/Al_Cat/CO2_Insertion/TS_H/FC_H FC_H
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/8394
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:
-2026.94080460
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.5145
-0.0254
6.7983
7.2485
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-250.0039
-227.1217
-295.6301
-26.1615
35.7892
83.0891
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2026.94080460
Eh
Zero-point correction
0.627927
Eh
Thermal correction to Energy
0.666482
Eh
Thermal correction to Enthalpy
0.667427
Eh
Thermal correction to Gibbs Free Energy
0.556528
Eh
Sum of electronic and zero-point Energies
-2026.312877
Eh
Sum of electronic and thermal Energies
-2026.274322
Eh
Sum of electronic and thermal Enthalpies
-2026.273378
Eh
Sum of electronic and thermal Free Energies
-2026.384277
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.0094
25.8783
30.9357
36.9008
38.4580
51.3044
55.7186
59.2168
66.0573
73.6335
85.1470
86.2091
87.4770
94.2601
96.5302
107.8869
122.2146
143.7731
151.8017
163.6661
171.9764
177.8917
183.4740
189.9386
201.6876
201.8630
209.6975
214.6218
226.0557
227.3024
232.8920
241.2632
269.2663
271.9246
276.4701
281.8544
291.1180
294.9937
309.4062
315.7898
346.0356
352.0951
361.2096
369.8039
380.2636
383.1417
423.9603
427.0512
429.6738
433.6733
449.1438
458.8407
467.8127
475.5492
505.4985
521.9867
524.0426
525.5692
530.0188
544.2689
547.5801
557.7028
571.8170
588.9795
592.5375
595.2873
599.4591
601.5762
635.9247
671.2429
676.1872
681.8779
713.7017
715.9502
744.2510
778.3104
784.6286
792.7565
793.3656
808.9832
862.4972
876.8672
877.7155
880.0900
888.6100
894.0863
897.9779
909.3130
925.6449
929.9722
938.3962
946.3571
962.7828
963.5950
970.5198
971.5592
980.2047
983.0748
987.7876
1009.3881
1011.1137
1028.9125
1031.3413
1035.5759
1049.6328
1060.6770
1061.7869
1064.7735
1065.1978
1067.6710
1069.6236
1069.9584
1070.2916
1073.6407
1076.6519
1077.5375
1090.5522
1123.9254
1126.5341
1132.2662
1151.5438
1189.5141
1191.0176
1197.6799
1211.1049
1246.8354
1254.8349
1256.3074
1274.7260
1286.2199
1290.7472
1295.2315
1305.1500
1307.4022
1309.4176
1310.9306
1317.0262
1332.0371
1334.1340
1342.1935
1359.9410
1361.1783
1365.4768
1387.8395
1400.8963
1404.7285
1407.2721
1408.4692
1408.9158
1410.8404
1412.5567
1417.2669
1420.7982
1422.4183
1441.3580
1450.6945
1451.8644
1457.5045
1459.9234
1466.4644
1468.7434
1468.8876
1470.7100
1473.1537
1475.8560
1476.7944
1477.7938
1482.8421
1487.2061
1492.2466
1496.1871
1504.2891
1504.8875
1506.5142
1508.8508
1529.2802
1531.3978
1533.4999
1545.1977
1651.4319
1652.4770
1654.7244
1683.9866
1685.1420
1688.6485
1911.4620
3040.6640
3041.6451
3042.9827
3044.4161
3044.8045
3046.3384
3049.7290
3052.1352
3053.7033
3093.6592
3100.7893
3103.6040
3103.9040
3105.4980
3105.7317
3106.1099
3106.3159
3106.9329
3107.7223
3113.7167
3128.7631
3130.7545
3131.8435
3135.5873
3137.5191
3137.6082
3160.2973
3164.5202
3165.1287
3172.6737
3175.1847
3176.8189
3178.4190
3179.2459
3182.1290
3831.2463
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.5145
-0.0254
6.7983
7.2485
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-250.0038
-227.1216
-295.6300
-26.1615
35.7893
83.0892
Report data
This HTML file