GENERAL INFO

Title: /vacuum/complexes hauph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 4 Au 1 P 1
Calculation type: Single point Structure
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -479.547548229 Eh
Zero-point correction 0.034047 Eh
Thermal correction to Energy 0.038535 Eh
Thermal correction to Enthalpy 0.039480 Eh
Thermal correction to Gibbs Free Energy 0.005741 Eh
Sum of electronic and zero-point Energies -479.513501 Eh
Sum of electronic and thermal Energies -479.509013 Eh
Sum of electronic and thermal Enthalpies -479.508069 Eh
Sum of electronic and thermal Free Energies -479.541808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2964 -0.0006 0.0003 5.2964

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9716 -39.4818 -39.4849 0.0013 -0.0036 0.0002

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