GENERAL INFO

Title: /vacuum/complexes ph3auph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 6 Au 1 P 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -821.901393892 Eh
Zero-point correction 0.056083 Eh
Thermal correction to Energy 0.063264 Eh
Thermal correction to Enthalpy 0.064208 Eh
Thermal correction to Gibbs Free Energy 0.022044 Eh
Sum of electronic and zero-point Energies -821.845311 Eh
Sum of electronic and thermal Energies -821.838130 Eh
Sum of electronic and thermal Enthalpies -821.837186 Eh
Sum of electronic and thermal Free Energies -821.879350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.0001 0.0026 0.0026

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.1185 -47.2957 -47.2965 0.0000 0.0006 0.0000

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