GENERAL INFO

Title: /Molecules AsO(OH)3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321133
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: H3AsO4
Calculation type: Single point Minimum
Method(s): RM06
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: -308.548756635 Eh
Zero-point correction 0.045699 Eh
Thermal correction to Energy 0.052785 Eh
Thermal correction to Enthalpy 0.053729 Eh
Thermal correction to Gibbs Free Energy 0.014668 Eh
Sum of electronic and zero-point Energies -308.503057 Eh
Sum of electronic and thermal Energies -308.495972 Eh
Sum of electronic and thermal Enthalpies -308.495027 Eh
Sum of electronic and thermal Free Energies -308.534089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2698 2.6869 -0.7775 3.0719

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.0824 -38.0007 -31.6555 -3.9316 2.1107 3.1497

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