GENERAL INFO

Title: /vacuum/complexes imidazolcuch3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 7 Cu 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: -463.524973781 Eh
Zero-point correction 0.108193 Eh
Thermal correction to Energy 0.116504 Eh
Thermal correction to Enthalpy 0.117448 Eh
Thermal correction to Gibbs Free Energy 0.072922 Eh
Sum of electronic and zero-point Energies -463.416780 Eh
Sum of electronic and thermal Energies -463.408470 Eh
Sum of electronic and thermal Enthalpies -463.407525 Eh
Sum of electronic and thermal Free Energies -463.452051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2011 -1.2282 -0.0005 9.2827

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7310 -43.1900 -53.7515 -3.9096 -0.0033 0.0005

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