GENERAL INFO

Title: ptph32_water
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67030
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C36H30P2Pt
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: -2192.51909533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0144 -0.0031 -0.0927 0.0939

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.3512 -203.6914 -236.6556 -0.7564 -0.4217 -0.1625

JOB |

Energies

Energy Value Units
SCF Done: -2192.51909533 Eh
Zero-point correction 0.548264 Eh
Thermal correction to Energy 0.584034 Eh
Thermal correction to Enthalpy 0.584979 Eh
Thermal correction to Gibbs Free Energy 0.470252 Eh
Sum of electronic and zero-point Energies -2191.970831 Eh
Sum of electronic and thermal Energies -2191.935061 Eh
Sum of electronic and thermal Enthalpies -2191.934117 Eh
Sum of electronic and thermal Free Energies -2192.048844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0144 -0.0031 -0.0927 0.0939

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.3512 -203.6914 -236.6556 -0.7564 -0.4217 -0.1625

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