GENERAL INFO

Title: /vacuum/complexes sZrCl5_newfix
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 5 S 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] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -3 1

Frozen section

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2746.52717684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 0.0002 -1.4543 1.4543

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6174 -161.6102 -167.3621 0.0000 0.0006 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -2746.52717684 Eh
Zero-point correction 0.005585 Eh
Thermal correction to Energy 0.017885 Eh
Thermal correction to Enthalpy 0.018829 Eh
Thermal correction to Gibbs Free Energy -0.036239 Eh
Sum of electronic and zero-point Energies -2746.521592 Eh
Sum of electronic and thermal Energies -2746.509292 Eh
Sum of electronic and thermal Enthalpies -2746.508348 Eh
Sum of electronic and thermal Free Energies -2746.563416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 0.0002 -1.4543 1.4543

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6174 -161.6102 -167.3621 0.0000 0.0006 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License