GENERAL INFO

Title: /vacuum/complexes pcl3ZrCl5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 8 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: -4070.52482733 Eh
Zero-point correction 0.011097 Eh
Thermal correction to Energy 0.028069 Eh
Thermal correction to Enthalpy 0.029013 Eh
Thermal correction to Gibbs Free Energy -0.040919 Eh
Sum of electronic and zero-point Energies -4070.513730 Eh
Sum of electronic and thermal Energies -4070.496758 Eh
Sum of electronic and thermal Enthalpies -4070.495814 Eh
Sum of electronic and thermal Free Energies -4070.565747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5170 0.0205 0.0575 4.5174

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5492 -162.2495 -161.9680 -0.0853 -0.5936 -0.0311

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