GENERAL INFO

Title: /vacuum/complexes nhcticl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17288
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: -1665.13578809 Eh
Zero-point correction 0.079204 Eh
Thermal correction to Energy 0.088799 Eh
Thermal correction to Enthalpy 0.089743 Eh
Thermal correction to Gibbs Free Energy 0.041511 Eh
Sum of electronic and zero-point Energies -1665.056584 Eh
Sum of electronic and thermal Energies -1665.046989 Eh
Sum of electronic and thermal Enthalpies -1665.046045 Eh
Sum of electronic and thermal Free Energies -1665.094277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5454 -0.2048 0.0342 7.5482

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8778 -66.0188 -82.0244 0.4080 -0.2711 -0.1525

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