GENERAL INFO

Title: /vacuum/complexes clticl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 4 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1899.39357092 Eh
Zero-point correction 0.005821 Eh
Thermal correction to Energy 0.013013 Eh
Thermal correction to Enthalpy 0.013958 Eh
Thermal correction to Gibbs Free Energy -0.028262 Eh
Sum of electronic and zero-point Energies -1899.387750 Eh
Sum of electronic and thermal Energies -1899.380557 Eh
Sum of electronic and thermal Enthalpies -1899.379613 Eh
Sum of electronic and thermal Free Energies -1899.421833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0071 0.0001 0.0000 0.0071

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5048 -68.4982 -68.4984 -0.0001 0.0000 0.0000

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