GENERAL INFO
Title:
V
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/23020
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
García, Cristina
Formula:
C26H20F12O8Rh2
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:
-3021.98855971
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-16.2199
1.9209
-5.4869
17.2302
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-230.7620
-308.3971
-286.7545
-25.0172
22.2730
-0.9413
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3021.98855971
Eh
Zero-point correction
0.443757
Eh
Thermal correction to Energy
0.493010
Eh
Thermal correction to Enthalpy
0.493954
Eh
Thermal correction to Gibbs Free Energy
0.353867
Eh
Sum of electronic and zero-point Energies
-3021.544803
Eh
Sum of electronic and thermal Energies
-3021.495550
Eh
Sum of electronic and thermal Enthalpies
-3021.494606
Eh
Sum of electronic and thermal Free Energies
-3021.634693
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.4323
15.2943
19.6067
22.8428
25.9058
26.4404
32.2351
37.5433
43.8048
46.8642
53.4575
56.0373
56.9386
62.3626
65.1913
74.2952
75.6497
80.1015
83.4629
90.4225
94.5225
96.3722
102.1860
116.4901
123.8478
129.8592
146.3929
148.3357
151.3201
153.6778
156.1063
158.2825
159.6489
165.1124
177.6794
182.2403
184.7659
185.9237
196.5123
206.4046
232.8808
237.8979
243.4732
247.0272
250.6652
258.9538
259.9053
274.8771
287.0884
288.3027
291.2129
306.3917
307.9231
329.1410
330.1883
343.2181
352.7649
363.1237
367.3749
374.5973
408.8588
467.2740
479.3625
495.2025
497.1158
500.4823
507.0007
511.1002
511.6910
513.7941
514.9159
515.5229
520.0373
521.1598
523.1797
524.8368
525.6408
529.4352
537.1147
543.0813
571.9045
581.4850
624.0000
627.8240
629.2859
634.6421
637.8449
683.1895
695.5718
713.6540
727.9469
729.6182
736.0846
740.4360
771.1317
775.6254
776.7291
776.7763
783.2899
846.0628
854.5899
866.4864
868.9850
870.1074
876.2112
877.9906
884.6106
912.0293
922.9371
932.2606
953.0364
957.0871
962.1007
996.1024
1009.0205
1015.9544
1022.7090
1031.3485
1040.5704
1045.2679
1046.0504
1048.6696
1059.3511
1062.9871
1066.2164
1116.7472
1172.5790
1174.9011
1179.4929
1181.1330
1188.3209
1193.7166
1200.2215
1200.3620
1203.0247
1204.8616
1205.2697
1206.0488
1214.9615
1222.8999
1225.9171
1235.2123
1237.0296
1240.8749
1296.7505
1324.6196
1326.5011
1331.7541
1356.3403
1357.4759
1378.5211
1410.9832
1415.5546
1422.2025
1430.4890
1459.1234
1462.5216
1475.5141
1476.9876
1477.9898
1480.8633
1482.2737
1485.9470
1489.1866
1489.3467
1490.1362
1514.9775
1516.3393
1532.6324
1573.5312
1615.6192
1641.1716
1642.8939
1648.4414
1653.3149
1654.8403
1671.1258
1722.6554
3038.8282
3039.8111
3041.4088
3100.4246
3101.9075
3103.4297
3114.9346
3117.3278
3123.7567
3124.0356
3171.2659
3179.7568
3193.5318
3197.1552
3199.8941
3200.0728
3205.6950
3214.4218
3222.2758
3229.4151
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-16.2199
1.9209
-5.4869
17.2302
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-230.7620
-308.3971
-286.7545
-25.0172
22.2730
-0.9413
Report data
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