GENERAL INFO

Title: /vacuum/complexes xezncl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 3 Xe 1 Zn 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: -1623.54893581 Eh
Zero-point correction 0.003090 Eh
Thermal correction to Energy 0.011957 Eh
Thermal correction to Enthalpy 0.012901 Eh
Thermal correction to Gibbs Free Energy -0.039345 Eh
Sum of electronic and zero-point Energies -1623.545845 Eh
Sum of electronic and thermal Energies -1623.536979 Eh
Sum of electronic and thermal Enthalpies -1623.536035 Eh
Sum of electronic and thermal Free Energies -1623.588280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7944 -0.0162 0.2040 6.7975

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5400 -94.3654 -94.0877 0.1838 -1.8857 -0.0171

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