GENERAL INFO
Title:
C64
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/200572
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
von Wolff, Niklas
Formula:
C12H12Cl4Ru2
Calculation type:
Geometry optimization Minimum
Method(s):
RM06L - 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
Atomic radii
SMD-Coulomb.
Solvent
TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2494.53768035
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2494.53768035
Eh
Zero-point correction
0.211226
Eh
Thermal correction to Energy
0.230724
Eh
Thermal correction to Enthalpy
0.231668
Eh
Thermal correction to Gibbs Free Energy
0.160703
Eh
Sum of electronic and zero-point Energies
-2494.326454
Eh
Sum of electronic and thermal Energies
-2494.306957
Eh
Sum of electronic and thermal Enthalpies
-2494.306013
Eh
Sum of electronic and thermal Free Energies
-2494.376978
Eh
IR spectrum
Selected frequency:
.... select ....
Base
8.3943
48.5941
57.6774
74.3982
91.7500
104.9461
108.0330
137.7127
142.4300
154.7069
160.0210
170.2135
215.7039
223.6287
236.4363
239.7974
270.2797
278.9485
374.1254
388.7972
394.7977
397.4080
400.7173
403.9835
438.3284
443.2915
451.4529
453.9530
616.9270
621.7849
623.8740
627.7639
628.1458
631.0911
847.1859
850.9369
881.0646
887.7771
890.5609
900.7803
945.1037
946.0647
946.9636
955.0151
956.6486
958.9550
1006.8984
1009.8406
1011.3141
1011.9665
1024.6740
1025.9652
1030.8482
1032.0749
1133.2066
1134.2511
1141.4507
1141.5779
1142.1602
1142.7223
1316.6175
1319.9121
1446.5251
1449.1008
1452.2439
1454.3767
1495.5032
1500.5801
1549.1224
1551.8366
1554.5371
1555.1348
3196.2373
3198.0661
3198.3398
3199.1255
3203.1463
3210.3601
3211.4297
3212.6392
3213.6175
3216.7057
3217.0461
3219.3451
Report data
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