GENERAL INFO

Title: h2_eta1_pdph3_vacuum
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: H5PPd
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -472.262342676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2822 -0.0125 -0.0005 0.2824

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.1963 -37.6652 -37.6735 0.1081 0.0017 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -472.262342676 Eh
Zero-point correction 0.037376 Eh
Thermal correction to Energy 0.042796 Eh
Thermal correction to Enthalpy 0.043741 Eh
Thermal correction to Gibbs Free Energy 0.007760 Eh
Sum of electronic and zero-point Energies -472.224967 Eh
Sum of electronic and thermal Energies -472.219546 Eh
Sum of electronic and thermal Enthalpies -472.218602 Eh
Sum of electronic and thermal Free Energies -472.254583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2822 -0.0125 -0.0005 0.2824

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.1963 -37.6652 -37.6735 0.1081 0.0017 0.0003

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