GENERAL INFO

Title: cp1-h2pdph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C3H5PPd
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: -586.512981026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5719 0.0002 -0.0155 2.5720

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.3213 -50.8068 -54.4442 0.0002 -0.1019 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -586.512981026 Eh
Zero-point correction 0.061373 Eh
Thermal correction to Energy 0.069510 Eh
Thermal correction to Enthalpy 0.070454 Eh
Thermal correction to Gibbs Free Energy 0.025849 Eh
Sum of electronic and zero-point Energies -586.451608 Eh
Sum of electronic and thermal Energies -586.443471 Eh
Sum of electronic and thermal Enthalpies -586.442527 Eh
Sum of electronic and thermal Free Energies -586.487132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5719 0.0002 -0.0155 2.5720

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.3213 -50.8068 -54.4442 0.0002 -0.1019 0.0000

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