GENERAL INFO
Title:
VI
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/23121
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:
-3060.28018714
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-11.9800
4.2627
-0.6933
12.7347
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-266.8082
-295.6804
-294.4414
5.5412
5.4559
-6.8536
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3060.28018714
Eh
Zero-point correction
0.469627
Eh
Thermal correction to Energy
0.518284
Eh
Thermal correction to Enthalpy
0.519228
Eh
Thermal correction to Gibbs Free Energy
0.380715
Eh
Sum of electronic and zero-point Energies
-3059.810560
Eh
Sum of electronic and thermal Energies
-3059.761903
Eh
Sum of electronic and thermal Enthalpies
-3059.760959
Eh
Sum of electronic and thermal Free Energies
-3059.899472
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.5881
18.8996
20.3615
21.0967
24.2251
28.7223
30.6612
33.2496
38.8257
44.0449
47.7256
50.8111
52.2994
60.8503
62.9605
68.2618
74.0755
84.5342
88.3372
91.0949
94.3203
107.7455
120.3857
131.7613
139.7552
143.8232
148.5966
149.7556
152.0780
155.6223
160.3317
162.5371
164.4985
174.2242
175.9527
181.5654
190.4240
204.6675
217.9540
231.0980
237.0022
241.5061
249.1449
259.2149
261.9262
275.6786
276.6186
282.0653
297.3309
308.6521
328.5665
329.0141
337.7556
348.8157
355.1891
363.6985
368.3701
370.4768
382.7764
402.4948
414.9071
425.7546
445.2127
448.8916
483.3479
493.1958
494.1194
500.9188
505.1182
509.5989
510.3528
512.9050
513.1928
513.7214
519.6339
523.0088
525.0792
528.8825
542.8194
568.0930
627.2492
628.3173
628.7698
634.8944
637.7807
643.6591
666.6020
699.7143
728.1791
728.7304
735.8102
739.9634
771.2176
772.9446
775.6236
777.2992
779.6474
797.6176
811.3303
847.6660
854.8956
863.0643
864.1322
866.2298
876.7081
879.0881
880.6474
884.5610
904.4745
922.7493
951.1887
960.1122
963.9421
996.3041
998.0483
1011.3576
1013.2016
1019.2149
1037.2295
1038.8521
1052.7320
1080.6799
1110.2671
1114.7172
1122.8803
1127.9592
1159.2594
1161.2072
1168.6323
1176.2329
1176.8928
1178.7492
1181.3720
1190.0045
1196.0905
1198.1683
1202.5786
1209.8702
1212.8388
1233.1625
1234.0120
1235.1356
1239.8944
1242.9723
1254.9981
1267.1424
1277.6531
1283.1138
1301.2631
1312.3414
1337.2051
1349.4212
1360.9544
1363.6810
1367.8728
1373.0897
1378.3518
1388.2577
1395.0700
1428.2579
1474.6644
1476.4056
1477.4323
1480.4174
1480.8991
1484.7904
1486.8545
1487.0922
1491.1266
1492.6325
1498.0864
1503.2709
1506.6944
1536.4991
1596.6128
1626.1671
1645.0927
1647.3552
1650.4803
1669.9600
1673.9622
1723.8526
3010.6043
3020.3340
3021.3840
3029.5448
3031.4736
3053.2189
3073.3180
3076.8919
3080.5835
3117.0810
3137.6010
3138.2516
3145.4410
3158.0350
3184.4109
3193.4120
3200.5128
3204.0075
3207.9933
3215.3070
3220.7283
3229.1175
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-11.9801
4.2627
-0.6933
12.7347
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-266.8083
-295.6804
-294.4414
5.5412
5.4558
-6.8536
Report data
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