GENERAL INFO

Title: pph3pdhph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C18H22P3Pd
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: -1851.04552515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8468 -1.4877 -0.4591 1.7723

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1547 -131.8478 -136.3999 -4.1716 -0.7560 -1.6163

JOB |

Energies

Energy Value Units
SCF Done: -1851.04552515 Eh
Zero-point correction 0.340371 Eh
Thermal correction to Energy 0.364902 Eh
Thermal correction to Enthalpy 0.365846 Eh
Thermal correction to Gibbs Free Energy 0.282449 Eh
Sum of electronic and zero-point Energies -1850.705154 Eh
Sum of electronic and thermal Energies -1850.680623 Eh
Sum of electronic and thermal Enthalpies -1850.679679 Eh
Sum of electronic and thermal Free Energies -1850.763076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8468 -1.4877 -0.4591 1.7723

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1547 -131.8478 -136.3999 -4.1716 -0.7560 -1.6163

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