GENERAL INFO

Title: /vacuum/complexes imidazolaucn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 4 Au 1 N 3
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: -454.909088727 Eh
Zero-point correction 0.081557 Eh
Thermal correction to Energy 0.089560 Eh
Thermal correction to Enthalpy 0.090504 Eh
Thermal correction to Gibbs Free Energy 0.046333 Eh
Sum of electronic and zero-point Energies -454.827532 Eh
Sum of electronic and thermal Energies -454.819529 Eh
Sum of electronic and thermal Enthalpies -454.818585 Eh
Sum of electronic and thermal Free Energies -454.862756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.5091 -1.2225 -0.0009 14.5605

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9786 -55.5106 -66.7445 -4.9911 0.0156 -0.0001

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