GENERAL INFO
Title:
TS7_RC
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/216402
Program:
Gaussian 16 ES64L-G16RevA.03
Author:
Wang-Yeuk, Kong
Formula:
C7H5Sb2F17Te
Calculation type:
Geometry optimization Minimum
Method(s):
RPBE1PBE - Grimme-D3(BJ)
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
Atomic radii
UFF
Solvent
DiMethylSulfoxide
Eps= 46.826000
Eps(inf)= 2.007889
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2714.84374571
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
11.4661
5.3192
3.3317
13.0716
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-221.9893
-200.4880
-194.7480
0.4387
-3.1056
23.0381
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2714.84374571
Eh
Zero-point correction
0.138312
Eh
Thermal correction to Energy
0.172120
Eh
Thermal correction to Enthalpy
0.173064
Eh
Thermal correction to Gibbs Free Energy
0.066662
Eh
Sum of electronic and zero-point Energies
-2714.705433
Eh
Sum of electronic and thermal Energies
-2714.671626
Eh
Sum of electronic and thermal Enthalpies
-2714.670682
Eh
Sum of electronic and thermal Free Energies
-2714.777084
Eh
IR spectrum
Selected frequency:
.... select ....
Base
8.9449
15.0401
25.6950
27.1528
35.2909
40.3438
45.8616
47.8473
54.0029
63.0062
66.8634
79.9547
105.7675
110.3217
112.7807
122.7695
138.5273
142.4549
156.9298
174.6708
177.9538
192.5984
193.8390
203.0815
208.3852
213.2629
214.9067
220.5974
242.5356
248.2449
251.1894
254.5006
255.8723
258.1659
262.8615
267.3958
270.2659
273.8888
282.8197
284.0633
290.9479
300.2143
313.0255
405.8750
448.5284
461.6452
504.2142
548.2879
548.8701
579.6836
597.4332
608.4442
618.5294
642.1210
650.3642
666.4346
671.3035
673.3609
678.2585
682.0852
683.3692
689.3788
690.3069
709.4765
751.5478
754.2315
837.9089
956.7245
978.7369
1000.2431
1025.4449
1033.5513
1045.8112
1066.8118
1120.5932
1186.2324
1206.6162
1288.6743
1310.2348
1345.6570
1367.2401
1486.0336
1499.7668
1615.3552
1643.6342
3213.3318
3225.6145
3232.3226
3253.1137
3253.8677
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
11.4661
5.3192
3.3317
13.0716
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-221.9893
-200.4879
-194.7479
0.4386
-3.1055
23.0381
Report data
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