GENERAL INFO

Title: /vacuum/complexes piridinaticl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 5 H 5 Cl 3 N 1 Ti 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -1687.21797326 Eh
Zero-point correction 0.096038 Eh
Thermal correction to Energy 0.107147 Eh
Thermal correction to Enthalpy 0.108092 Eh
Thermal correction to Gibbs Free Energy 0.055796 Eh
Sum of electronic and zero-point Energies -1687.121935 Eh
Sum of electronic and thermal Energies -1687.110826 Eh
Sum of electronic and thermal Enthalpies -1687.109882 Eh
Sum of electronic and thermal Free Energies -1687.162177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2749 -6.8462 0.0000 6.8517

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3871 -49.5008 -86.9219 -0.6669 0.0000 0.0000

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