GENERAL INFO

Title: /vacuum/complexes fticl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 3 F 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: -1539.05276539 Eh
Zero-point correction 0.006698 Eh
Thermal correction to Energy 0.013596 Eh
Thermal correction to Enthalpy 0.014541 Eh
Thermal correction to Gibbs Free Energy -0.025527 Eh
Sum of electronic and zero-point Energies -1539.046067 Eh
Sum of electronic and thermal Energies -1539.039169 Eh
Sum of electronic and thermal Enthalpies -1539.038225 Eh
Sum of electronic and thermal Free Energies -1539.078292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.2740 0.2740

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4734 -60.4734 -62.0259 0.0000 0.0000 0.0000

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