GENERAL INFO

Title: ch3ptme32_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66905
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C7H21P2Pt
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1081.59077084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4163 2.1648 0.0439 2.2049

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4204 -52.8484 -90.2198 0.8897 2.2785 -1.5361

JOB |

Energies

Energy Value Units
SCF Done: -1081.59077084 Eh
Zero-point correction 0.266750 Eh
Thermal correction to Energy 0.285517 Eh
Thermal correction to Enthalpy 0.286461 Eh
Thermal correction to Gibbs Free Energy 0.219394 Eh
Sum of electronic and zero-point Energies -1081.324021 Eh
Sum of electronic and thermal Energies -1081.305254 Eh
Sum of electronic and thermal Enthalpies -1081.304310 Eh
Sum of electronic and thermal Free Energies -1081.371377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4163 2.1648 0.0439 2.2049

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4204 -52.8484 -90.2198 0.8897 2.2785 -1.5361

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