GENERAL INFO

Title: /vacuum/complexes nh3zncl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1664.58552067 Eh
Zero-point correction 0.041192 Eh
Thermal correction to Energy 0.050564 Eh
Thermal correction to Enthalpy 0.051508 Eh
Thermal correction to Gibbs Free Energy 0.004339 Eh
Sum of electronic and zero-point Energies -1664.544329 Eh
Sum of electronic and thermal Energies -1664.534957 Eh
Sum of electronic and thermal Enthalpies -1664.534012 Eh
Sum of electronic and thermal Free Energies -1664.581182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0073 -0.0099 5.7492 5.7493

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5355 -84.5116 -56.9450 -0.0003 -0.0220 -0.0345

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