GENERAL INFO

Title: /vacuum/complexes cozncl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 Cl 3 O 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: -1721.32563402 Eh
Zero-point correction 0.008918 Eh
Thermal correction to Energy 0.018927 Eh
Thermal correction to Enthalpy 0.019871 Eh
Thermal correction to Gibbs Free Energy -0.031604 Eh
Sum of electronic and zero-point Energies -1721.316716 Eh
Sum of electronic and thermal Energies -1721.306707 Eh
Sum of electronic and thermal Enthalpies -1721.305763 Eh
Sum of electronic and thermal Free Energies -1721.357238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2424 -0.0012 1.8797 2.9260

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2877 -85.0118 -75.7527 0.0053 8.1783 0.0053

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