GENERAL INFO

Title: /vacuum/complexes h2oZrCl5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 2 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2424.96231319 Eh
Zero-point correction 0.031118 Eh
Thermal correction to Energy 0.043446 Eh
Thermal correction to Enthalpy 0.044390 Eh
Thermal correction to Gibbs Free Energy -0.009496 Eh
Sum of electronic and zero-point Energies -2424.931195 Eh
Sum of electronic and thermal Energies -2424.918868 Eh
Sum of electronic and thermal Enthalpies -2424.917923 Eh
Sum of electronic and thermal Free Energies -2424.971810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5184 0.0006 -2.8625 3.2403

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8699 -117.9201 -102.9236 0.0005 -8.0752 -0.0014

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