GENERAL INFO

Title: ptme32_water
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67028
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C6H18P2Pt
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: -1041.80992133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0108 -0.0004 0.0094 0.0143

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1764 -62.6157 -91.1813 -0.5944 0.0003 0.1198

JOB |

Energies

Energy Value Units
SCF Done: -1041.80992133 Eh
Zero-point correction 0.229064 Eh
Thermal correction to Energy 0.245499 Eh
Thermal correction to Enthalpy 0.246444 Eh
Thermal correction to Gibbs Free Energy 0.183631 Eh
Sum of electronic and zero-point Energies -1041.580858 Eh
Sum of electronic and thermal Energies -1041.564422 Eh
Sum of electronic and thermal Enthalpies -1041.563478 Eh
Sum of electronic and thermal Free Energies -1041.626290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0108 -0.0004 0.0094 0.0143

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1764 -62.6157 -91.1813 -0.5944 0.0003 0.1198

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