GENERAL INFO

Title: /vacuum/complexes omeaucl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1631.65556941 Eh
Zero-point correction 0.044571 Eh
Thermal correction to Energy 0.054083 Eh
Thermal correction to Enthalpy 0.055027 Eh
Thermal correction to Gibbs Free Energy 0.006523 Eh
Sum of electronic and zero-point Energies -1631.610999 Eh
Sum of electronic and thermal Energies -1631.601486 Eh
Sum of electronic and thermal Enthalpies -1631.600542 Eh
Sum of electronic and thermal Free Energies -1631.649046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5059 0.3218 0.8263 2.6582

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6828 -98.3704 -79.6260 0.9035 4.4816 0.6339

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