GENERAL INFO

Title: /vacuum/complexes cnaucl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 Cl 3 Au 1 N 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: -1609.39310249 Eh
Zero-point correction 0.011495 Eh
Thermal correction to Energy 0.019928 Eh
Thermal correction to Enthalpy 0.020872 Eh
Thermal correction to Gibbs Free Energy -0.024689 Eh
Sum of electronic and zero-point Energies -1609.381608 Eh
Sum of electronic and thermal Energies -1609.373175 Eh
Sum of electronic and thermal Enthalpies -1609.372231 Eh
Sum of electronic and thermal Free Energies -1609.417791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0073 -1.4962 0.0001 1.4962

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6517 -106.7400 -76.5074 0.0615 0.0000 -0.0002

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