GENERAL INFO

Title: /vacuum/complexes nh3znnh3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 6 N 2 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: -339.644645942 Eh
Zero-point correction 0.078998 Eh
Thermal correction to Energy 0.083980 Eh
Thermal correction to Enthalpy 0.084924 Eh
Thermal correction to Gibbs Free Energy 0.051101 Eh
Sum of electronic and zero-point Energies -339.565648 Eh
Sum of electronic and thermal Energies -339.560666 Eh
Sum of electronic and thermal Enthalpies -339.559722 Eh
Sum of electronic and thermal Free Energies -339.593545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 -0.0001 0.0001 0.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.1351 -16.1355 11.4649 0.6419 -2.3688 -8.0722

Report data Creative Commons License
This HTML file Creative Commons License