GENERAL INFO

Title: /vacuum/complexes hezncl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 3 He 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: -1610.91354926 Eh
Zero-point correction 0.003221 Eh
Thermal correction to Energy 0.011960 Eh
Thermal correction to Enthalpy 0.012904 Eh
Thermal correction to Gibbs Free Energy -0.035138 Eh
Sum of electronic and zero-point Energies -1610.910328 Eh
Sum of electronic and thermal Energies -1610.901590 Eh
Sum of electronic and thermal Enthalpies -1610.900645 Eh
Sum of electronic and thermal Free Energies -1610.948687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 -0.0084 0.4826 0.4827

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2859 -75.2674 -55.9328 0.0005 -0.0112 0.0040

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