GENERAL INFO
Title:
XIII
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/23037
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
García, Cristina
Formula:
C25H22F12O9Rh2
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
SMD-Coulomb.
Solvent
DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3060.32677951
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.2113
-0.1007
0.7807
4.2843
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-278.3493
-297.9717
-298.9723
1.5051
-6.0947
4.2313
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3060.32677951
Eh
Zero-point correction
0.472611
Eh
Thermal correction to Energy
0.520160
Eh
Thermal correction to Enthalpy
0.521104
Eh
Thermal correction to Gibbs Free Energy
0.385247
Eh
Sum of electronic and zero-point Energies
-3059.854169
Eh
Sum of electronic and thermal Energies
-3059.806620
Eh
Sum of electronic and thermal Enthalpies
-3059.805676
Eh
Sum of electronic and thermal Free Energies
-3059.941532
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.9144
18.6353
22.7808
24.5689
25.4182
28.7649
31.6968
33.0203
36.2302
36.5434
43.5319
47.9238
58.8575
64.7177
69.2843
70.5427
74.8667
81.8536
88.1772
100.1329
102.7278
108.5660
123.8189
142.5000
149.0329
149.7022
153.0811
157.7929
163.9229
166.4688
167.6189
184.7256
187.9799
191.9321
196.1465
204.2500
208.9144
222.7137
240.8890
245.3956
247.3524
262.1030
266.0758
271.0299
275.3183
277.2756
302.5511
309.9562
314.9956
321.1256
332.9053
334.0174
345.4205
351.6632
352.6137
360.1883
372.4476
382.6171
395.5482
414.2102
423.7727
432.1179
469.6038
495.3908
499.7467
501.1166
511.7083
512.6556
514.6032
515.0797
515.8139
517.6593
528.0515
530.4037
531.5189
534.2889
538.8923
564.9225
607.5863
630.8289
631.6763
631.7188
639.5925
643.1515
644.6514
684.4108
707.2076
730.5490
731.0235
740.3221
744.8980
758.5620
771.1865
775.8269
780.7358
781.8868
784.4720
805.8586
820.7646
848.3158
855.3063
867.0542
870.6157
873.4494
877.1772
880.3471
887.0946
893.8576
903.9656
929.1346
935.6113
963.6734
978.7540
988.3171
1000.3213
1010.3553
1010.7542
1021.0754
1037.2460
1049.7526
1055.4107
1084.4165
1107.3248
1112.1645
1127.5592
1154.4775
1161.5463
1171.1277
1174.8494
1177.1257
1184.1618
1186.4582
1187.2774
1202.0060
1202.5818
1207.8726
1208.0981
1210.7080
1218.7267
1224.3722
1235.3775
1236.6118
1239.0204
1241.5095
1244.5201
1266.1089
1284.3690
1287.6732
1308.0683
1339.8797
1350.0660
1355.8754
1362.0126
1365.3292
1366.5954
1372.8508
1385.2977
1393.9317
1403.0908
1417.9970
1473.6672
1479.5701
1487.4818
1487.8051
1488.7079
1489.7535
1489.7906
1490.0820
1493.1796
1494.8923
1495.3974
1498.8550
1509.3421
1535.5333
1627.5040
1629.1628
1634.0523
1653.9065
1664.9033
1708.9462
1713.2760
1725.8604
3005.3407
3009.7739
3017.9211
3043.2721
3046.8523
3048.8451
3052.3506
3075.3955
3087.0997
3092.5168
3126.0902
3131.6027
3135.0054
3143.0057
3178.3061
3185.3343
3191.3061
3191.5384
3195.4923
3196.0438
3204.0531
3211.4934
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.2113
-0.1007
0.7807
4.2843
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-278.3493
-297.9717
-298.9723
1.5051
-6.0947
4.2313
Report data
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