GENERAL INFO

Title: /vacuum/complexes fenilaucl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 5 Cl 3 Au 1
Calculation type: Single point Structure
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1748.20388705 Eh
Zero-point correction 0.093355 Eh
Thermal correction to Energy 0.104881 Eh
Thermal correction to Enthalpy 0.105825 Eh
Thermal correction to Gibbs Free Energy 0.052587 Eh
Sum of electronic and zero-point Energies -1748.110532 Eh
Sum of electronic and thermal Energies -1748.099006 Eh
Sum of electronic and thermal Enthalpies -1748.098062 Eh
Sum of electronic and thermal Free Energies -1748.151300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6071 0.0001 0.0000 6.6071

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8014 -120.6989 -101.8838 -0.0002 0.0003 6.4910

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