GENERAL INFO

Title: 2c
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Funes-Ardoiz, Ignacio
Formula: C 10 H 8 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: 0 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: -992.511034350 Eh

Spin

S^2

S**2 before annihilation = 0.7897

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1881 23.7145 -0.0367 23.7152

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0033 -113.4064 -106.7533 0.2874 -1.9740 2.2262

JOB |

Energies

Energy Value Units
SCF Done: -992.511034350 Eh
Zero-point correction 0.171867 Eh
Thermal correction to Energy 0.186465 Eh
Thermal correction to Enthalpy 0.187409 Eh
Thermal correction to Gibbs Free Energy 0.129416 Eh
Sum of electronic and zero-point Energies -992.339167 Eh
Sum of electronic and thermal Energies -992.324570 Eh
Sum of electronic and thermal Enthalpies -992.323626 Eh
Sum of electronic and thermal Free Energies -992.381619 Eh

Spin

S^2

S**2 before annihilation = 0.7897

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0426 23.4839 -0.3670 23.4868

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2093 -112.3170 -107.6580 -0.0040 0.9647 5.0467

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