GENERAL INFO

Title: /vacuum/complexes heticl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 3 He 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 C3V NOp 6

JOB |

Energies

Energy Value Units
SCF Done: -1441.69923747 Eh
Zero-point correction 0.005728 Eh
Thermal correction to Energy 0.013049 Eh
Thermal correction to Enthalpy 0.013993 Eh
Thermal correction to Gibbs Free Energy -0.026876 Eh
Sum of electronic and zero-point Energies -1441.693509 Eh
Sum of electronic and thermal Energies -1441.686189 Eh
Sum of electronic and thermal Enthalpies -1441.685245 Eh
Sum of electronic and thermal Free Energies -1441.726113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 3.0392 3.0392

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4406 -46.4406 -44.3190 0.0000 0.0000 0.0000

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