GENERAL INFO

Title: /vacuum/complexes h2oauph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 5 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: -555.154227358 Eh
Zero-point correction 0.052866 Eh
Thermal correction to Energy 0.058752 Eh
Thermal correction to Enthalpy 0.059697 Eh
Thermal correction to Gibbs Free Energy 0.022353 Eh
Sum of electronic and zero-point Energies -555.101361 Eh
Sum of electronic and thermal Energies -555.095475 Eh
Sum of electronic and thermal Enthalpies -555.094531 Eh
Sum of electronic and thermal Free Energies -555.131875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3584 0.0080 1.0541 1.1134

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.7180 -37.6191 -41.0394 0.0042 3.4589 0.0014

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