GENERAL INFO

Title: /vacuum/complexes ofenoaucl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 4 Cl 3 Au 1 O 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1746.42968178 Eh
Zero-point correction 0.074765 Eh
Thermal correction to Energy 0.085934 Eh
Thermal correction to Enthalpy 0.086878 Eh
Thermal correction to Gibbs Free Energy 0.033782 Eh
Sum of electronic and zero-point Energies -1746.354916 Eh
Sum of electronic and thermal Energies -1746.343748 Eh
Sum of electronic and thermal Enthalpies -1746.342804 Eh
Sum of electronic and thermal Free Energies -1746.395900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7184 -0.0011 0.0000 5.7184

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8282 -97.1938 -92.3090 0.0019 0.0002 -4.4921

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