GENERAL INFO

Title: pcl3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66931
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1722.11998402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0064 -1.5898 1.5898

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1731 -53.1745 -55.8866 -0.0000 0.0000 -0.0054

JOB |

Energies

Energy Value Units
SCF Done: -1722.11998402 Eh
Zero-point correction 0.004342 Eh
Thermal correction to Energy 0.009694 Eh
Thermal correction to Enthalpy 0.010639 Eh
Thermal correction to Gibbs Free Energy -0.026283 Eh
Sum of electronic and zero-point Energies -1722.115642 Eh
Sum of electronic and thermal Energies -1722.110290 Eh
Sum of electronic and thermal Enthalpies -1722.109345 Eh
Sum of electronic and thermal Free Energies -1722.146267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0064 -1.5898 1.5898

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1731 -53.1745 -55.8866 -0.0000 0.0000 -0.0054

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