GENERAL INFO

Title: /vacuum/complexes piridinazncl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 5 H 5 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: -1856.32103581 Eh
Zero-point correction 0.093426 Eh
Thermal correction to Energy 0.105586 Eh
Thermal correction to Enthalpy 0.106530 Eh
Thermal correction to Gibbs Free Energy 0.050543 Eh
Sum of electronic and zero-point Energies -1856.227610 Eh
Sum of electronic and thermal Energies -1856.215450 Eh
Sum of electronic and thermal Enthalpies -1856.214506 Eh
Sum of electronic and thermal Free Energies -1856.270493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0672 0.3668 -0.0117 11.0733

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3690 -106.8146 -115.1336 -0.2532 -0.0111 0.0043

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