GENERAL INFO

Title: /vacuum/complexes izncl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 3 I 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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1619.44201102 Eh
Zero-point correction 0.003000 Eh
Thermal correction to Energy 0.011774 Eh
Thermal correction to Enthalpy 0.012718 Eh
Thermal correction to Gibbs Free Energy -0.035592 Eh
Sum of electronic and zero-point Energies -1619.439011 Eh
Sum of electronic and thermal Energies -1619.430237 Eh
Sum of electronic and thermal Enthalpies -1619.429293 Eh
Sum of electronic and thermal Free Energies -1619.477603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6237 -0.0054 -0.0003 4.6237

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7071 -106.9192 -106.8778 0.0172 -0.0115 0.0040

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