GENERAL INFO

Title: 2c-H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Funes-Ardoiz, Ignacio
Formula: C 10 H 7 Cu 1 N 2 O 4
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: -992.033585211 Eh

Spin

S^2

S**2 before annihilation = 0.7760

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9347 20.3096 0.3168 20.3335

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8562 -130.2886 -111.0745 3.6555 0.5772 2.5640

JOB |

Energies

Energy Value Units
SCF Done: -992.033585211 Eh
Zero-point correction 0.160499 Eh
Thermal correction to Energy 0.174625 Eh
Thermal correction to Enthalpy 0.175569 Eh
Thermal correction to Gibbs Free Energy 0.118821 Eh
Sum of electronic and zero-point Energies -991.873086 Eh
Sum of electronic and thermal Energies -991.858960 Eh
Sum of electronic and thermal Enthalpies -991.858016 Eh
Sum of electronic and thermal Free Energies -991.914764 Eh

Spin

S^2

S**2 before annihilation = 0.7760

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9855 20.3768 0.3367 20.4034

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9682 -130.4829 -110.8775 3.7741 0.9520 2.0673

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