GENERAL INFO

Title: /vacuum/complexes nh2aucn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 2 Au 1 N 2
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: -284.688759966 Eh
Zero-point correction 0.032232 Eh
Thermal correction to Energy 0.037828 Eh
Thermal correction to Enthalpy 0.038773 Eh
Thermal correction to Gibbs Free Energy 0.002725 Eh
Sum of electronic and zero-point Energies -284.656528 Eh
Sum of electronic and thermal Energies -284.650931 Eh
Sum of electronic and thermal Enthalpies -284.649987 Eh
Sum of electronic and thermal Free Energies -284.686035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1661 0.0013 1.1698 4.3272

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4620 -44.0515 -47.5783 -0.0022 4.3442 -0.0001

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