GENERAL INFO

Title: PdPH3b3lyp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: H3PPd
Calculation type: Single point Minimum
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: -471.084751307 Eh
Zero-point correction 0.027100 Eh
Thermal correction to Energy 0.030898 Eh
Thermal correction to Enthalpy 0.031842 Eh
Thermal correction to Gibbs Free Energy 0.000239 Eh
Sum of electronic and zero-point Energies -471.057652 Eh
Sum of electronic and thermal Energies -471.053853 Eh
Sum of electronic and thermal Enthalpies -471.052909 Eh
Sum of electronic and thermal Free Energies -471.084512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4295 0.0005 0.0000 0.4295

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6747 -35.6024 -35.6028 0.0006 0.0000 0.0000

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