GENERAL INFO

Title: /vacuum/complexes clznnh3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 Cl 1 N 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: -743.711707341 Eh
Zero-point correction 0.040796 Eh
Thermal correction to Energy 0.045789 Eh
Thermal correction to Enthalpy 0.046733 Eh
Thermal correction to Gibbs Free Energy 0.012356 Eh
Sum of electronic and zero-point Energies -743.670911 Eh
Sum of electronic and thermal Energies -743.665919 Eh
Sum of electronic and thermal Enthalpies -743.664975 Eh
Sum of electronic and thermal Free Energies -743.699351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0061 9.1912 9.1912

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.2837 -28.2837 -10.7531 0.0000 0.0000 -0.0115

Report data Creative Commons License
This HTML file Creative Commons License