GENERAL INFO

Title: /vacuum/complexes oauph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -554.155985638 Eh
Zero-point correction 0.028666 Eh
Thermal correction to Energy 0.033874 Eh
Thermal correction to Enthalpy 0.034818 Eh
Thermal correction to Gibbs Free Energy -0.001080 Eh
Sum of electronic and zero-point Energies -554.127319 Eh
Sum of electronic and thermal Energies -554.122112 Eh
Sum of electronic and thermal Enthalpies -554.121168 Eh
Sum of electronic and thermal Free Energies -554.157065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3094 -0.0009 0.0005 8.3094

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0220 -50.8049 -50.8078 -0.0035 0.0006 0.0002

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