GENERAL INFO

Title: /vacuum/complexes ofenoticl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 4 Cl 3 O 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1668.90449366 Eh
Zero-point correction 0.075360 Eh
Thermal correction to Energy 0.086156 Eh
Thermal correction to Enthalpy 0.087100 Eh
Thermal correction to Gibbs Free Energy 0.034840 Eh
Sum of electronic and zero-point Energies -1668.829133 Eh
Sum of electronic and thermal Energies -1668.818338 Eh
Sum of electronic and thermal Enthalpies -1668.817393 Eh
Sum of electronic and thermal Free Energies -1668.869653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7220 0.0000 -0.2934 4.7311

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3962 -68.6370 -79.7089 -0.0001 0.3849 0.0006

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