GENERAL INFO

Title: /vacuum/complexes nh3aucl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 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: -1573.00011116 Eh
Zero-point correction 0.043397 Eh
Thermal correction to Energy 0.051901 Eh
Thermal correction to Enthalpy 0.052846 Eh
Thermal correction to Gibbs Free Energy 0.007162 Eh
Sum of electronic and zero-point Energies -1572.956714 Eh
Sum of electronic and thermal Energies -1572.948210 Eh
Sum of electronic and thermal Enthalpies -1572.947266 Eh
Sum of electronic and thermal Free Energies -1572.992949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2250 7.3991 0.0001 7.4025

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8594 -56.9937 -68.4315 -0.6529 0.0000 0.0002

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