GENERAL INFO

Title: /vacuum/complexes chch2zncl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 3 Cl 3 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: -1685.91709051 Eh
Zero-point correction 0.042416 Eh
Thermal correction to Energy 0.052660 Eh
Thermal correction to Enthalpy 0.053604 Eh
Thermal correction to Gibbs Free Energy 0.003690 Eh
Sum of electronic and zero-point Energies -1685.874674 Eh
Sum of electronic and thermal Energies -1685.864430 Eh
Sum of electronic and thermal Enthalpies -1685.863486 Eh
Sum of electronic and thermal Free Energies -1685.913401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2429 -0.0172 -2.2405 3.1702

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3681 -104.2256 -94.8627 -0.0316 -3.6531 0.0640

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