GENERAL INFO

Title: pf3-zrcl5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: Cl5F3PZr
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2989.51178658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5819 -0.0064 -0.0558 2.5825

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2185 -139.1005 -138.9889 -0.0307 -0.6388 0.0298

JOB |

Energies

Energy Value Units
SCF Done: -2989.51178658 Eh
Zero-point correction 0.014783 Eh
Thermal correction to Energy 0.029584 Eh
Thermal correction to Enthalpy 0.030528 Eh
Thermal correction to Gibbs Free Energy -0.031256 Eh
Sum of electronic and zero-point Energies -2989.497003 Eh
Sum of electronic and thermal Energies -2989.482203 Eh
Sum of electronic and thermal Enthalpies -2989.481259 Eh
Sum of electronic and thermal Free Energies -2989.543043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5819 -0.0063 -0.0558 2.5825

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2186 -139.1005 -138.9889 -0.0307 -0.6388 0.0298

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