GENERAL INFO

Title: /vacuum/complexes fincl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 2 F 1 In 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -1022.27810866 Eh
Zero-point correction 0.003988 Eh
Thermal correction to Energy 0.009731 Eh
Thermal correction to Enthalpy 0.010675 Eh
Thermal correction to Gibbs Free Energy -0.028273 Eh
Sum of electronic and zero-point Energies -1022.274121 Eh
Sum of electronic and thermal Energies -1022.268378 Eh
Sum of electronic and thermal Enthalpies -1022.267433 Eh
Sum of electronic and thermal Free Energies -1022.306382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0026 -0.7026 0.0000 0.7026

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7800 -52.0369 -50.0490 -0.0062 0.0000 0.0000

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