GENERAL INFO

Title: ptme32_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66924
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1041.81939122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0037 -0.0016 0.0037 0.0055

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2913 -65.9845 -91.2988 -0.5318 0.0015 0.1018

JOB |

Energies

Energy Value Units
SCF Done: -1041.81939122 Eh
Zero-point correction 0.229108 Eh
Thermal correction to Energy 0.245523 Eh
Thermal correction to Enthalpy 0.246468 Eh
Thermal correction to Gibbs Free Energy 0.183712 Eh
Sum of electronic and zero-point Energies -1041.590283 Eh
Sum of electronic and thermal Energies -1041.573868 Eh
Sum of electronic and thermal Enthalpies -1041.572924 Eh
Sum of electronic and thermal Free Energies -1041.635679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0037 -0.0016 0.0037 0.0055

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2913 -65.9845 -91.2988 -0.5318 0.0015 0.1018

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