GENERAL INFO

Title: /vacuum/complexes oZrCl5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 5 O 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: -3 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2423.55264602 Eh
Zero-point correction 0.006755 Eh
Thermal correction to Energy 0.018740 Eh
Thermal correction to Enthalpy 0.019684 Eh
Thermal correction to Gibbs Free Energy -0.034959 Eh
Sum of electronic and zero-point Energies -2423.545891 Eh
Sum of electronic and thermal Energies -2423.533906 Eh
Sum of electronic and thermal Enthalpies -2423.532962 Eh
Sum of electronic and thermal Free Energies -2423.587605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0046 -0.0046 -2.1126 2.1126

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5023 -152.4930 -152.2191 -0.0001 0.0021 0.0121

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