GENERAL INFO

Title: /vacuum/complexes h2optph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 5 O 1 P 1 Pt 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: -538.992188921 Eh
Zero-point correction 0.052783 Eh
Thermal correction to Energy 0.059331 Eh
Thermal correction to Enthalpy 0.060275 Eh
Thermal correction to Gibbs Free Energy 0.020819 Eh
Sum of electronic and zero-point Energies -538.939406 Eh
Sum of electronic and thermal Energies -538.932858 Eh
Sum of electronic and thermal Enthalpies -538.931914 Eh
Sum of electronic and thermal Free Energies -538.971370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4773 -0.0002 1.5649 2.1521

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6357 -44.9378 -47.2377 0.0040 -5.0149 0.0006

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