GENERAL INFO

Title: ticl3_H2eta1_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: H2Cl3Ti
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

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1440.08697737 Eh
Zero-point correction 0.013731 Eh
Thermal correction to Energy 0.018648 Eh
Thermal correction to Enthalpy 0.019592 Eh
Thermal correction to Gibbs Free Energy -0.017562 Eh
Sum of electronic and zero-point Energies -1440.073246 Eh
Sum of electronic and thermal Energies -1440.068329 Eh
Sum of electronic and thermal Enthalpies -1440.067385 Eh
Sum of electronic and thermal Free Energies -1440.104539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0249 -0.0124 4.7976 4.7977

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1916 -51.1588 -40.4263 0.0091 0.0281 -0.0092

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