GENERAL INFO

Title: /vacuum/complexes nme3aucl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 9 Cl 3 Au 1 N 1
Calculation type: Single point TS
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: -1690.93360881 Eh
Zero-point correction 0.129372 Eh
Thermal correction to Energy 0.141124 Eh
Thermal correction to Enthalpy 0.142068 Eh
Thermal correction to Gibbs Free Energy 0.089961 Eh
Sum of electronic and zero-point Energies -1690.804237 Eh
Sum of electronic and thermal Energies -1690.792485 Eh
Sum of electronic and thermal Enthalpies -1690.791541 Eh
Sum of electronic and thermal Free Energies -1690.843648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5252 0.2901 -0.0002 8.5302

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2950 -98.9153 -86.0037 0.7761 0.0001 0.0000

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