GENERAL INFO

Title: ch3pcl3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66913
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH3Cl3P
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: -1761.83309521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0182 2.5057 2.5057

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4529 -49.4420 -46.3442 -0.0000 -0.0000 -0.0479

JOB |

Energies

Energy Value Units
SCF Done: -1761.83309521 Eh
Zero-point correction 0.043696 Eh
Thermal correction to Energy 0.050492 Eh
Thermal correction to Enthalpy 0.051436 Eh
Thermal correction to Gibbs Free Energy 0.011692 Eh
Sum of electronic and zero-point Energies -1761.789399 Eh
Sum of electronic and thermal Energies -1761.782603 Eh
Sum of electronic and thermal Enthalpies -1761.781659 Eh
Sum of electronic and thermal Free Energies -1761.821403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0182 2.5057 2.5057

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4529 -49.4420 -46.3442 -0.0000 -0.0000 -0.0479

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