GENERAL INFO

Title: PdHPH32b3lyp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: H7P2Pd
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: 1 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -814.612353256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.1937 0.0000 0.1937

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9317 -42.9177 -15.7221 0.0005 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -814.612353256 Eh
Zero-point correction 0.062487 Eh
Thermal correction to Energy 0.070558 Eh
Thermal correction to Enthalpy 0.071502 Eh
Thermal correction to Gibbs Free Energy 0.028609 Eh
Sum of electronic and zero-point Energies -814.549867 Eh
Sum of electronic and thermal Energies -814.541795 Eh
Sum of electronic and thermal Enthalpies -814.540851 Eh
Sum of electronic and thermal Free Energies -814.583745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.1937 0.0000 0.1937

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9317 -42.9177 -15.7221 0.0005 0.0000 0.0000

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