GENERAL INFO

Title: /vacuum/complexes sZrCl5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 5 S 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: -2746.53002227 Eh
Zero-point correction 0.005421 Eh
Thermal correction to Energy 0.017866 Eh
Thermal correction to Enthalpy 0.018810 Eh
Thermal correction to Gibbs Free Energy -0.036945 Eh
Sum of electronic and zero-point Energies -2746.524601 Eh
Sum of electronic and thermal Energies -2746.512156 Eh
Sum of electronic and thermal Enthalpies -2746.511212 Eh
Sum of electronic and thermal Free Energies -2746.566967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8540 -0.0088 -0.0002 0.8541

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6322 -158.5791 -158.5583 0.0587 0.1805 -0.0006

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