GENERAL INFO

Title: /vacuum/complexes fenilno2zncl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 4 Cl 3 N 1 O 2 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: -2044.13993594 Eh
Zero-point correction 0.093925 Eh
Thermal correction to Energy 0.108796 Eh
Thermal correction to Enthalpy 0.109740 Eh
Thermal correction to Gibbs Free Energy 0.046763 Eh
Sum of electronic and zero-point Energies -2044.046011 Eh
Sum of electronic and thermal Energies -2044.031140 Eh
Sum of electronic and thermal Enthalpies -2044.030196 Eh
Sum of electronic and thermal Free Energies -2044.093173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6793 -0.1208 0.0199 8.6802

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.5124 -139.0192 -138.5072 0.2420 -0.1310 -0.1039

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