GENERAL INFO

Title: /vacuum/complexes heZrCl5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 5 He 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: -2351.42364356 Eh
Zero-point correction 0.005967 Eh
Thermal correction to Energy 0.018170 Eh
Thermal correction to Enthalpy 0.019114 Eh
Thermal correction to Gibbs Free Energy -0.037191 Eh
Sum of electronic and zero-point Energies -2351.417676 Eh
Sum of electronic and thermal Energies -2351.405473 Eh
Sum of electronic and thermal Enthalpies -2351.404529 Eh
Sum of electronic and thermal Free Energies -2351.460835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2234 -0.2708 0.0000 0.3511

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6771 -104.7213 -104.3397 2.9211 -0.0008 0.0003

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