GENERAL INFO

Title: /vacuum/complexes nh3ZrCl5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2405.10899773 Eh
Zero-point correction 0.044565 Eh
Thermal correction to Energy 0.057185 Eh
Thermal correction to Enthalpy 0.058129 Eh
Thermal correction to Gibbs Free Energy 0.002636 Eh
Sum of electronic and zero-point Energies -2405.064433 Eh
Sum of electronic and thermal Energies -2405.051812 Eh
Sum of electronic and thermal Enthalpies -2405.050868 Eh
Sum of electronic and thermal Free Energies -2405.106361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0787 0.2501 -4.7694 4.7766

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5692 -121.5026 -97.3887 -0.0222 0.3027 -0.9589

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