GENERAL INFO

Title: cp2-me2pdhph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C5H13P2Pd
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: -1008.73424340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6049 -0.0154 0.0000 3.6049

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5709 -52.8666 -68.2295 0.0492 -0.0002 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1008.73424340 Eh
Zero-point correction 0.155606 Eh
Thermal correction to Energy 0.169552 Eh
Thermal correction to Enthalpy 0.170496 Eh
Thermal correction to Gibbs Free Energy 0.111156 Eh
Sum of electronic and zero-point Energies -1008.578637 Eh
Sum of electronic and thermal Energies -1008.564691 Eh
Sum of electronic and thermal Enthalpies -1008.563747 Eh
Sum of electronic and thermal Free Energies -1008.623087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6049 -0.0154 0.0000 3.6049

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5709 -52.8666 -68.2295 0.0492 -0.0002 0.0004

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