GENERAL INFO

Title: /vacuum/complexes iticl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 3 I 1 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 C3V NOp 6

JOB |

Energies

Energy Value Units
SCF Done: -1450.60481644 Eh
Zero-point correction 0.005181 Eh
Thermal correction to Energy 0.012735 Eh
Thermal correction to Enthalpy 0.013680 Eh
Thermal correction to Gibbs Free Energy -0.029807 Eh
Sum of electronic and zero-point Energies -1450.599636 Eh
Sum of electronic and thermal Energies -1450.592081 Eh
Sum of electronic and thermal Enthalpies -1450.591137 Eh
Sum of electronic and thermal Free Energies -1450.634623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.3365 0.3365

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6220 -76.6220 -75.1444 0.0000 0.0000 0.0000

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