GENERAL INFO

Title: ch3pcl3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67017
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1761.83447801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0186 2.2416 2.2416

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7123 -49.6874 -46.8888 -0.0000 -0.0000 -0.0241

JOB |

Energies

Energy Value Units
SCF Done: -1761.83447801 Eh
Zero-point correction 0.043626 Eh
Thermal correction to Energy 0.050448 Eh
Thermal correction to Enthalpy 0.051392 Eh
Thermal correction to Gibbs Free Energy 0.011604 Eh
Sum of electronic and zero-point Energies -1761.790852 Eh
Sum of electronic and thermal Energies -1761.784030 Eh
Sum of electronic and thermal Enthalpies -1761.783086 Eh
Sum of electronic and thermal Free Energies -1761.822874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0186 2.2416 2.2416

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7123 -49.6874 -46.8888 -0.0000 -0.0000 -0.0241

Report data Creative Commons License
This HTML file Creative Commons License