GENERAL INFO

Title: /vacuum/complexes piridinacunh33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 5 H 14 Cu 1 N 4
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: -614.873752859 Eh
Zero-point correction 0.209578 Eh
Thermal correction to Energy 0.223964 Eh
Thermal correction to Enthalpy 0.224908 Eh
Thermal correction to Gibbs Free Energy 0.165300 Eh
Sum of electronic and zero-point Energies -614.664175 Eh
Sum of electronic and thermal Energies -614.649789 Eh
Sum of electronic and thermal Enthalpies -614.648845 Eh
Sum of electronic and thermal Free Energies -614.708453 Eh

Spin

S^2

S**2 before annihilation = 0.7528

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1909 -0.0006 -0.0050 6.1909

Quadrupole moment

XX YY ZZ XY XZ YZ
4.9926 -37.0774 -49.1737 0.0004 -0.7552 -0.0005

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