GENERAL INFO

Title: /vacuum/complexes claucl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 4 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: -1976.76124795 Eh
Zero-point correction 0.004282 Eh
Thermal correction to Energy 0.012158 Eh
Thermal correction to Enthalpy 0.013102 Eh
Thermal correction to Gibbs Free Energy -0.031557 Eh
Sum of electronic and zero-point Energies -1976.756966 Eh
Sum of electronic and thermal Energies -1976.749090 Eh
Sum of electronic and thermal Enthalpies -1976.748145 Eh
Sum of electronic and thermal Free Energies -1976.792805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 0.0043 0.0000 0.0044

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8850 -96.2418 -96.2395 0.0000 0.0000 0.0000

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