GENERAL INFO
Title:
/Gold-III-species-and-intermediates Opt-Freq-1
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/251502
Program:
Gaussian 16 ES64L-G16RevA.03
Author:
Peñas-Defrutos, Marconi N.
Formula:
C12Cl4F6AuI2
Calculation type:
Geometry optimization Minimum
Method(s):
RwB97XD
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
-1 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3054.96366423
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0000
-0.0000
-0.0001
0.0001
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-277.4944
-236.4770
-226.0717
-0.0000
-0.0000
1.0675
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3054.96366423
Eh
Zero-point correction
0.096129
Eh
Thermal correction to Energy
0.122434
Eh
Thermal correction to Enthalpy
0.123378
Eh
Thermal correction to Gibbs Free Energy
0.031879
Eh
Sum of electronic and zero-point Energies
-3054.867536
Eh
Sum of electronic and thermal Energies
-3054.841230
Eh
Sum of electronic and thermal Enthalpies
-3054.840286
Eh
Sum of electronic and thermal Free Energies
-3054.931785
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.4972
16.7182
20.8496
21.7000
34.2473
46.9326
56.4495
79.6024
93.1604
102.9576
102.9931
103.1165
118.1039
119.1295
125.3361
138.3857
152.0198
172.2165
197.4746
200.3465
219.7892
226.5527
231.5068
237.0310
239.4008
307.9360
307.9555
333.0277
333.4662
366.5979
373.1969
373.2050
397.9975
398.2908
400.5148
404.9204
405.7341
589.0633
589.2796
661.9172
670.9075
683.1717
683.1995
708.2386
710.9162
714.4810
727.8887
764.8967
767.8716
782.9482
790.2830
1085.4526
1093.0211
1097.8761
1098.1857
1151.9163
1152.4986
1341.1027
1344.1461
1410.6335
1429.3288
1476.0341
1484.3205
1503.7083
1505.2217
1671.8750
1675.3807
1676.0172
1678.4695
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0000
-0.0000
-0.0001
0.0001
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-277.4944
-236.4770
-226.0716
-0.0000
-0.0000
1.0675
Report data
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