GENERAL INFO

Title: cp1-h2pdhph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C3H9P2Pd
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -930.062919815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 3.8955 0.0010 3.8955

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5159 -38.8211 -59.3593 -0.0003 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -930.062919815 Eh
Zero-point correction 0.099506 Eh
Thermal correction to Energy 0.110607 Eh
Thermal correction to Enthalpy 0.111551 Eh
Thermal correction to Gibbs Free Energy 0.060739 Eh
Sum of electronic and zero-point Energies -929.963414 Eh
Sum of electronic and thermal Energies -929.952313 Eh
Sum of electronic and thermal Enthalpies -929.951368 Eh
Sum of electronic and thermal Free Energies -930.002181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 3.8955 0.0010 3.8955

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5159 -38.8211 -59.3593 -0.0003 -0.0001 -0.0001

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