GENERAL INFO

Title: /vacuum/complexes cchticl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 1 Cl 3 Ti 1
Calculation type: Single point TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C3V NOp 6

JOB |

Energies

Energy Value Units
SCF Done: -1515.88294719 Eh
Zero-point correction 0.022653 Eh
Thermal correction to Energy 0.031218 Eh
Thermal correction to Enthalpy 0.032162 Eh
Thermal correction to Gibbs Free Energy -0.011807 Eh
Sum of electronic and zero-point Energies -1515.860294 Eh
Sum of electronic and thermal Energies -1515.851729 Eh
Sum of electronic and thermal Enthalpies -1515.850785 Eh
Sum of electronic and thermal Free Energies -1515.894754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.9692 1.9692

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2897 -69.2897 -55.9211 0.0000 0.0000 0.0000

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