GENERAL INFO

Title: /vacuum/complexes nh2ZrCl5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 2 Cl 5 N 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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2404.44318005 Eh
Zero-point correction 0.029156 Eh
Thermal correction to Energy 0.041895 Eh
Thermal correction to Enthalpy 0.042839 Eh
Thermal correction to Gibbs Free Energy -0.012358 Eh
Sum of electronic and zero-point Energies -2404.414024 Eh
Sum of electronic and thermal Energies -2404.401285 Eh
Sum of electronic and thermal Enthalpies -2404.400341 Eh
Sum of electronic and thermal Free Energies -2404.455539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0032 0.0014 -3.4043 3.4043

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5128 -134.1583 -121.4916 0.0120 0.0278 -0.0007

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