GENERAL INFO

Title: /vacuum/complexes h2zncl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 2 Cl 3 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: -1609.18337266 Eh
Zero-point correction 0.014919 Eh
Thermal correction to Energy 0.024178 Eh
Thermal correction to Enthalpy 0.025122 Eh
Thermal correction to Gibbs Free Energy -0.021502 Eh
Sum of electronic and zero-point Energies -1609.168454 Eh
Sum of electronic and thermal Energies -1609.159195 Eh
Sum of electronic and thermal Enthalpies -1609.158251 Eh
Sum of electronic and thermal Free Energies -1609.204875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0851 -0.0104 0.5368 0.5436

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9751 -76.2926 -56.9867 -0.0273 0.3218 -0.0199

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