GENERAL INFO

Title: ph2f-pdph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: H5FP2Pd
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: -913.541621837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4439 -1.5123 -0.0001 2.8739

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7262 -54.3463 -53.9553 5.0312 -0.0003 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -913.541621837 Eh
Zero-point correction 0.049008 Eh
Thermal correction to Energy 0.057054 Eh
Thermal correction to Enthalpy 0.057998 Eh
Thermal correction to Gibbs Free Energy 0.013296 Eh
Sum of electronic and zero-point Energies -913.492614 Eh
Sum of electronic and thermal Energies -913.484568 Eh
Sum of electronic and thermal Enthalpies -913.483624 Eh
Sum of electronic and thermal Free Energies -913.528326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4439 -1.5123 -0.0001 2.8739

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7262 -54.3463 -53.9553 5.0312 -0.0003 -0.0001

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