GENERAL INFO
Title:
I
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/23025
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
García, Cristina
Formula:
C16H14F12O9Rh2
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:
-2712.53262043
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.3626
-1.4284
6.8693
7.0256
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-243.9958
-253.5410
-228.3149
-0.6379
2.2516
-5.4526
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2712.53262043
Eh
Zero-point correction
0.328773
Eh
Thermal correction to Energy
0.368763
Eh
Thermal correction to Enthalpy
0.369707
Eh
Thermal correction to Gibbs Free Energy
0.250936
Eh
Sum of electronic and zero-point Energies
-2712.203847
Eh
Sum of electronic and thermal Energies
-2712.163857
Eh
Sum of electronic and thermal Enthalpies
-2712.162913
Eh
Sum of electronic and thermal Free Energies
-2712.281684
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.0081
22.3358
24.7651
25.9927
29.3134
30.8259
32.4213
35.1791
40.4168
44.5934
57.3775
61.4311
74.5565
82.6390
83.2735
108.5195
118.8447
127.7683
138.2101
144.9860
148.3170
150.8261
156.1423
159.8065
163.6243
166.3819
173.6898
180.1926
183.5667
188.6516
194.6673
200.1120
232.8824
239.6845
241.9683
254.2050
259.3337
265.0542
275.0803
288.0656
295.0336
306.8773
328.9984
331.0079
347.0242
349.2395
363.0796
367.7556
376.8454
377.0442
430.6583
450.5477
483.6130
494.3815
498.2475
507.8630
510.2979
512.7615
513.5662
513.7392
514.7396
525.1802
526.9958
527.5009
532.5752
561.5309
627.4222
628.9754
635.5009
636.0395
639.3631
729.1473
730.5053
738.4875
743.0486
771.8749
777.3597
777.5575
778.9129
797.3331
813.4322
850.5755
867.7615
871.2962
877.4899
883.0641
890.4045
903.0030
937.9894
963.1393
993.5673
1002.8105
1033.5909
1078.1835
1104.6258
1128.6159
1161.4273
1180.3545
1184.6423
1185.2293
1186.7830
1187.3513
1188.4391
1200.1291
1201.9713
1206.1272
1216.4381
1224.6457
1231.1224
1232.8203
1234.0758
1239.7998
1270.8904
1276.2686
1289.9848
1303.1763
1354.7341
1360.2620
1367.0241
1376.1344
1388.0498
1426.4635
1483.9524
1485.3162
1485.8996
1486.4015
1487.1211
1490.4688
1490.5556
1492.3434
1492.5623
1496.1470
1507.8867
1509.6810
1629.1796
1632.9607
1640.6988
1667.8691
1717.4209
3024.4369
3027.3283
3031.8218
3058.1904
3059.3485
3064.7844
3074.1437
3080.4048
3085.0797
3115.1578
3137.1157
3154.5215
3159.5355
3189.1062
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.3626
-1.4284
6.8693
7.0256
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-243.9958
-253.5410
-228.3149
-0.6379
2.2516
-5.4526
Report data
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