GENERAL INFO

Title: /vacuum/complexes pf3ZrCl5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 5 F 3 P 1 Zr 1
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2989.51180981 Eh
Zero-point correction 0.014819 Eh
Thermal correction to Energy 0.030532 Eh
Thermal correction to Enthalpy 0.031476 Eh
Thermal correction to Gibbs Free Energy -0.034081 Eh
Sum of electronic and zero-point Energies -2989.496991 Eh
Sum of electronic and thermal Energies -2989.481278 Eh
Sum of electronic and thermal Enthalpies -2989.480334 Eh
Sum of electronic and thermal Free Energies -2989.545891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5804 0.0027 0.0598 2.5811

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2320 -139.1119 -138.9678 -0.0555 -0.6502 0.0259

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