GENERAL INFO

Title: phf2-pdph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: H4F2P2Pd
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: -1012.82603090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7590 0.0000 1.2716 3.9683

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0063 -61.1328 -57.0503 0.0018 -3.4575 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1012.82603090 Eh
Zero-point correction 0.043210 Eh
Thermal correction to Energy 0.051982 Eh
Thermal correction to Enthalpy 0.052926 Eh
Thermal correction to Gibbs Free Energy 0.005757 Eh
Sum of electronic and zero-point Energies -1012.782820 Eh
Sum of electronic and thermal Energies -1012.774049 Eh
Sum of electronic and thermal Enthalpies -1012.773105 Eh
Sum of electronic and thermal Free Energies -1012.820274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7590 0.0000 1.2716 3.9683

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0063 -61.1328 -57.0503 0.0018 -3.4575 0.0003

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