GENERAL INFO

Title: pcl3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67038
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: Cl3P
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1722.11460416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0037 -1.7372 1.7373

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3014 -53.3080 -56.2665 -0.0000 0.0000 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1722.11460416 Eh
Zero-point correction 0.004323 Eh
Thermal correction to Energy 0.009680 Eh
Thermal correction to Enthalpy 0.010625 Eh
Thermal correction to Gibbs Free Energy -0.026295 Eh
Sum of electronic and zero-point Energies -1722.110281 Eh
Sum of electronic and thermal Energies -1722.104924 Eh
Sum of electronic and thermal Enthalpies -1722.103980 Eh
Sum of electronic and thermal Free Energies -1722.140899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0037 -1.7372 1.7373

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3014 -53.3080 -56.2665 -0.0000 0.0000 -0.0005

Report data Creative Commons License
This HTML file Creative Commons License