GENERAL INFO

Title: /vacuum/complexes imidazolticl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 4 Cl 3 N 2 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1665.15771974 Eh
Zero-point correction 0.078550 Eh
Thermal correction to Energy 0.088086 Eh
Thermal correction to Enthalpy 0.089030 Eh
Thermal correction to Gibbs Free Energy 0.041065 Eh
Sum of electronic and zero-point Energies -1665.079170 Eh
Sum of electronic and thermal Energies -1665.069634 Eh
Sum of electronic and thermal Enthalpies -1665.068690 Eh
Sum of electronic and thermal Free Energies -1665.116655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4132 1.1338 0.0004 8.4892

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.2826 -68.7924 -81.2437 -4.1719 -0.0009 0.0081

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