GENERAL INFO

Title: pdme32_water
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67029
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C6H18P2Pd
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1050.32574134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 -0.0013 0.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1432 -64.4869 -88.1571 -0.4385 -0.0020 0.0962

JOB |

Energies

Energy Value Units
SCF Done: -1050.32574134 Eh
Zero-point correction 0.228277 Eh
Thermal correction to Energy 0.244057 Eh
Thermal correction to Enthalpy 0.245002 Eh
Thermal correction to Gibbs Free Energy 0.184813 Eh
Sum of electronic and zero-point Energies -1050.097464 Eh
Sum of electronic and thermal Energies -1050.081684 Eh
Sum of electronic and thermal Enthalpies -1050.080740 Eh
Sum of electronic and thermal Free Energies -1050.140928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 -0.0013 0.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1432 -64.4869 -88.1571 -0.4385 -0.0020 0.0962

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