GENERAL INFO

Title: /vacuum/complexes fenilclaucl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 4 Cl 4 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: -2207.80334466 Eh
Zero-point correction 0.083874 Eh
Thermal correction to Energy 0.096615 Eh
Thermal correction to Enthalpy 0.097559 Eh
Thermal correction to Gibbs Free Energy 0.041091 Eh
Sum of electronic and zero-point Energies -2207.719470 Eh
Sum of electronic and thermal Energies -2207.706730 Eh
Sum of electronic and thermal Enthalpies -2207.705786 Eh
Sum of electronic and thermal Free Energies -2207.762254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2778 0.0000 0.0001 6.2778

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8754 -130.8667 -113.0137 -0.0001 -0.0005 -6.9207

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