GENERAL INFO

Title: /vacuum/complexes oZrCl5_newfix
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 5 O 1 Zr 1
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: -3 1

Frozen section

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2423.54781808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0132 0.0046 -0.1287 0.1294

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0987 -158.0753 -143.3597 0.0001 -0.0012 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -2423.54781808 Eh
Zero-point correction 0.006475 Eh
Thermal correction to Energy 0.018641 Eh
Thermal correction to Enthalpy 0.019585 Eh
Thermal correction to Gibbs Free Energy -0.035613 Eh
Sum of electronic and zero-point Energies -2423.541343 Eh
Sum of electronic and thermal Energies -2423.529177 Eh
Sum of electronic and thermal Enthalpies -2423.528233 Eh
Sum of electronic and thermal Free Energies -2423.583431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0132 0.0046 -0.1287 0.1294

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0988 -158.0753 -143.3597 0.0001 -0.0012 -0.0033

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