GENERAL INFO

Title: 3a-H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Funes-Ardoiz, Ignacio
Formula: C 10 H 9 Cu 1 N 2 O 2
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 2

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -842.803108262 Eh

Spin

S^2

S**2 before annihilation = 0.7538

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7504 31.3236 -2.2613 31.9273

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7278 -155.8917 -103.4042 12.4158 1.0254 7.9194

JOB |

Energies

Energy Value Units
SCF Done: -842.803108262 Eh
Zero-point correction 0.174739 Eh
Thermal correction to Energy 0.188859 Eh
Thermal correction to Enthalpy 0.189803 Eh
Thermal correction to Gibbs Free Energy 0.132149 Eh
Sum of electronic and zero-point Energies -842.628369 Eh
Sum of electronic and thermal Energies -842.614249 Eh
Sum of electronic and thermal Enthalpies -842.613305 Eh
Sum of electronic and thermal Free Energies -842.670960 Eh

Spin

S^2

S**2 before annihilation = 0.7538

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9653 31.4634 0.8895 32.2375

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5895 -156.9334 -103.0223 16.5771 1.9759 -2.4463

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