GENERAL INFO

Title: /vacuum/complexes imidazolcunh33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 13 Cu 1 N 5
Calculation type: Single point Structure
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 2 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -592.811521976 Eh
Zero-point correction 0.192273 Eh
Thermal correction to Energy 0.205942 Eh
Thermal correction to Enthalpy 0.206887 Eh
Thermal correction to Gibbs Free Energy 0.149090 Eh
Sum of electronic and zero-point Energies -592.619249 Eh
Sum of electronic and thermal Energies -592.605580 Eh
Sum of electronic and thermal Enthalpies -592.604635 Eh
Sum of electronic and thermal Free Energies -592.662432 Eh

Spin

S^2

S**2 before annihilation = 0.7526

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8690 -0.0172 1.0774 4.0162

Quadrupole moment

XX YY ZZ XY XZ YZ
8.7201 -31.5489 -43.9068 0.0310 -3.1787 -0.0324

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