GENERAL INFO

Title: /vacuum/complexes h2aucl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 2 Cl 3 Au 1
Calculation type: Single point TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -1517.54893064 Eh
Zero-point correction 0.017769 Eh
Thermal correction to Energy 0.025183 Eh
Thermal correction to Enthalpy 0.026127 Eh
Thermal correction to Gibbs Free Energy -0.016312 Eh
Sum of electronic and zero-point Energies -1517.531161 Eh
Sum of electronic and thermal Energies -1517.523747 Eh
Sum of electronic and thermal Enthalpies -1517.522803 Eh
Sum of electronic and thermal Free Energies -1517.565242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 2.9101 0.0000 2.9101

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7148 -58.1221 -73.5444 0.0004 0.0000 0.0000

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