GENERAL INFO
Title:
/Gold-III-species-and-intermediates Opt-Freq-2
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/251508
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:
-3054.96281935
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0000
-3.6569
0.0001
3.6569
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-250.1704
-254.3117
-233.2629
-0.0002
-1.0579
-0.0001
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3054.96281935
Eh
Zero-point correction
0.096177
Eh
Thermal correction to Energy
0.122468
Eh
Thermal correction to Enthalpy
0.123413
Eh
Thermal correction to Gibbs Free Energy
0.032224
Eh
Sum of electronic and zero-point Energies
-3054.866642
Eh
Sum of electronic and thermal Energies
-3054.840351
Eh
Sum of electronic and thermal Enthalpies
-3054.839407
Eh
Sum of electronic and thermal Free Energies
-3054.930595
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.9736
20.4868
24.6172
25.0892
35.4069
45.4859
62.6565
92.5565
96.3463
99.7863
104.4001
108.4059
117.1499
123.9481
125.9414
131.6671
134.7656
177.5252
181.7150
211.5118
215.6344
224.7078
231.2239
239.3935
240.8551
307.9970
308.6983
333.2237
335.0679
367.4836
370.9750
371.7799
390.6917
398.1543
399.0416
405.6128
406.1737
590.0278
590.4604
662.3164
667.8209
679.8246
681.7045
701.9848
711.3416
719.3891
720.1879
769.7187
770.9728
774.9750
781.7884
1092.1614
1097.7488
1100.6415
1103.5255
1152.2649
1155.6684
1337.4459
1338.2049
1423.4338
1432.5695
1481.3131
1489.7491
1503.2944
1504.9078
1673.9109
1674.3537
1677.1747
1677.9438
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0000
-3.6568
0.0001
3.6568
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-250.1704
-254.3117
-233.2629
-0.0002
-1.0579
-0.0001
Report data
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