GENERAL INFO

Title: /vacuum/complexes faucl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 3 F 1 Au 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: -1 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -1616.38095420 Eh
Zero-point correction 0.005070 Eh
Thermal correction to Energy 0.012542 Eh
Thermal correction to Enthalpy 0.013486 Eh
Thermal correction to Gibbs Free Energy -0.029778 Eh
Sum of electronic and zero-point Energies -1616.375884 Eh
Sum of electronic and thermal Energies -1616.368413 Eh
Sum of electronic and thermal Enthalpies -1616.367468 Eh
Sum of electronic and thermal Free Energies -1616.410733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.7695 0.0000 0.7695

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1731 -86.5437 -88.1094 -0.0044 0.0000 0.0000

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