GENERAL INFO

Title: /vacuum/complexes fenilclzncl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 4 Cl 4 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: -2299.20347716 Eh
Zero-point correction 0.081439 Eh
Thermal correction to Energy 0.095148 Eh
Thermal correction to Enthalpy 0.096092 Eh
Thermal correction to Gibbs Free Energy 0.034745 Eh
Sum of electronic and zero-point Energies -2299.122038 Eh
Sum of electronic and thermal Energies -2299.108329 Eh
Sum of electronic and thermal Enthalpies -2299.107385 Eh
Sum of electronic and thermal Free Energies -2299.168732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5817 -0.2050 0.0065 11.5835

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9671 -133.8146 -138.1190 0.5214 -0.0365 -0.0265

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