GENERAL INFO

Title: /vacuum/complexes opdph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 O 1 P 1 Pd 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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -546.177963055 Eh
Zero-point correction 0.026947 Eh
Thermal correction to Energy 0.032178 Eh
Thermal correction to Enthalpy 0.033123 Eh
Thermal correction to Gibbs Free Energy -0.002024 Eh
Sum of electronic and zero-point Energies -546.151016 Eh
Sum of electronic and thermal Energies -546.145785 Eh
Sum of electronic and thermal Enthalpies -546.144840 Eh
Sum of electronic and thermal Free Energies -546.179988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4827 0.0000 0.0006 4.4827

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1842 -75.3683 -75.3689 -0.0024 -0.0006 -0.0007

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