GENERAL INFO

Title: /vacuum/complexes nme3aucn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 9 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -403.166464061 Eh
Zero-point correction 0.132679 Eh
Thermal correction to Energy 0.141901 Eh
Thermal correction to Enthalpy 0.142846 Eh
Thermal correction to Gibbs Free Energy 0.097238 Eh
Sum of electronic and zero-point Energies -403.033785 Eh
Sum of electronic and thermal Energies -403.024563 Eh
Sum of electronic and thermal Enthalpies -403.023619 Eh
Sum of electronic and thermal Free Energies -403.069226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2355 0.0003 0.0012 11.2355

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9244 -58.8462 -58.8486 0.0030 -0.0083 0.0002

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