GENERAL INFO

Title: /vacuum/complexes heauph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 Au 1 He 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: -481.584261887 Eh
Zero-point correction 0.029308 Eh
Thermal correction to Energy 0.034854 Eh
Thermal correction to Enthalpy 0.035798 Eh
Thermal correction to Gibbs Free Energy -0.000407 Eh
Sum of electronic and zero-point Energies -481.554954 Eh
Sum of electronic and thermal Energies -481.549408 Eh
Sum of electronic and thermal Enthalpies -481.548464 Eh
Sum of electronic and thermal Free Energies -481.584668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9228 0.0012 -0.0634 3.9233

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.8751 -34.1461 -34.1413 -0.0050 0.2964 -0.0001

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