GENERAL INFO

Title: /vacuum/complexes cnzncl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 Cl 3 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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1700.81881838 Eh
Zero-point correction 0.009819 Eh
Thermal correction to Energy 0.019149 Eh
Thermal correction to Enthalpy 0.020093 Eh
Thermal correction to Gibbs Free Energy -0.027276 Eh
Sum of electronic and zero-point Energies -1700.809000 Eh
Sum of electronic and thermal Energies -1700.799669 Eh
Sum of electronic and thermal Enthalpies -1700.798725 Eh
Sum of electronic and thermal Free Energies -1700.846095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7700 0.0536 -0.0009 1.7708

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1081 -96.8120 -96.7579 0.3408 -0.0060 0.0005

Report data Creative Commons License
This HTML file Creative Commons License