GENERAL INFO

Title: /vacuum/complexes ohauph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 4 Au 1 O 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: -554.776564037 Eh
Zero-point correction 0.040368 Eh
Thermal correction to Energy 0.046493 Eh
Thermal correction to Enthalpy 0.047437 Eh
Thermal correction to Gibbs Free Energy 0.009202 Eh
Sum of electronic and zero-point Energies -554.736196 Eh
Sum of electronic and thermal Energies -554.730071 Eh
Sum of electronic and thermal Enthalpies -554.729127 Eh
Sum of electronic and thermal Free Energies -554.767362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5284 1.3934 -0.0001 6.6754

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2830 -42.7574 -44.7507 4.6549 0.0002 -0.0002

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