GENERAL INFO

Title: /vacuum/complexes imidazolcucn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 4 Cu 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: -516.488809909 Eh
Zero-point correction 0.081262 Eh
Thermal correction to Energy 0.089362 Eh
Thermal correction to Enthalpy 0.090306 Eh
Thermal correction to Gibbs Free Energy 0.046866 Eh
Sum of electronic and zero-point Energies -516.407548 Eh
Sum of electronic and thermal Energies -516.399448 Eh
Sum of electronic and thermal Enthalpies -516.398504 Eh
Sum of electronic and thermal Free Energies -516.441944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.3569 -1.2136 0.0000 14.4081

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4561 -45.0557 -56.1418 4.3420 -0.0155 0.0000

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