GENERAL INFO

Title: /vacuum/complexes ph3ptph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 6 P 2 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: -805.741941411 Eh
Zero-point correction 0.055321 Eh
Thermal correction to Energy 0.062423 Eh
Thermal correction to Enthalpy 0.063367 Eh
Thermal correction to Gibbs Free Energy 0.021714 Eh
Sum of electronic and zero-point Energies -805.686620 Eh
Sum of electronic and thermal Energies -805.679519 Eh
Sum of electronic and thermal Enthalpies -805.678574 Eh
Sum of electronic and thermal Free Energies -805.720227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0061 -0.0006 0.0061

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5004 -54.5934 -54.5958 -0.0003 0.0000 0.0005

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