GENERAL INFO

Title: /vacuum/complexes h2oticl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 2 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -1515.29786175 Eh
Zero-point correction 0.028851 Eh
Thermal correction to Energy 0.037390 Eh
Thermal correction to Enthalpy 0.038334 Eh
Thermal correction to Gibbs Free Energy -0.006762 Eh
Sum of electronic and zero-point Energies -1515.269011 Eh
Sum of electronic and thermal Energies -1515.260472 Eh
Sum of electronic and thermal Enthalpies -1515.259528 Eh
Sum of electronic and thermal Free Energies -1515.304624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3357 6.1322 0.0000 6.5620

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5157 -37.1911 -55.4137 5.5129 0.0000 0.0000

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