GENERAL INFO

Title: ch3ptph32_water
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67010
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C37H33P2Pt
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

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: -2232.29291375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1514 2.1254 -0.2472 2.1450

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.1624 -193.7738 -230.7939 2.0620 -1.7346 -0.9558

JOB |

Energies

Energy Value Units
SCF Done: -2232.29291375 Eh
Zero-point correction 0.587297 Eh
Thermal correction to Energy 0.624699 Eh
Thermal correction to Enthalpy 0.625643 Eh
Thermal correction to Gibbs Free Energy 0.511651 Eh
Sum of electronic and zero-point Energies -2231.705616 Eh
Sum of electronic and thermal Energies -2231.668215 Eh
Sum of electronic and thermal Enthalpies -2231.667270 Eh
Sum of electronic and thermal Free Energies -2231.781263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1514 2.1254 -0.2472 2.1450

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.1624 -193.7738 -230.7939 2.0620 -1.7346 -0.9558

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