GENERAL INFO

Title: pdph3-H2eta1_vacuum
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: H3PPd
Calculation type: Geometry optimization Structure
Method(s): b3lyp - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -472.266871641 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4529 -0.0056 -0.0095 0.4530

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5614 -37.6846 -37.6843 -0.0040 -0.0190 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -472.266871641 Eh
Zero-point correction 0.038138 Eh
Thermal correction to Energy 0.043763 Eh
Thermal correction to Enthalpy 0.044708 Eh
Thermal correction to Gibbs Free Energy 0.008964 Eh
Sum of electronic and zero-point Energies -472.228734 Eh
Sum of electronic and thermal Energies -472.223108 Eh
Sum of electronic and thermal Enthalpies -472.222164 Eh
Sum of electronic and thermal Free Energies -472.257908 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4529 -0.0056 -0.0095 0.4530

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5614 -37.6846 -37.6843 -0.0040 -0.0190 -0.0004

Report data Creative Commons License
This HTML file Creative Commons License