GENERAL INFO

Title: 1d
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Funes-Ardoiz, Ignacio
Formula: C 12 H 12 Cu 1 N 4 O 6
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: -2 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: -1331.40370840 Eh

Spin

S^2

S**2 before annihilation = 0.7582

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1828 5.7222 4.6949 13.4105

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.2457 -229.4253 -179.4555 -12.1958 -2.1947 -54.8419

JOB |

Energies

Energy Value Units
SCF Done: -1331.40370840 Eh
Zero-point correction 0.241758 Eh
Thermal correction to Energy 0.265720 Eh
Thermal correction to Enthalpy 0.266665 Eh
Thermal correction to Gibbs Free Energy 0.186879 Eh
Sum of electronic and zero-point Energies -1331.161950 Eh
Sum of electronic and thermal Energies -1331.137988 Eh
Sum of electronic and thermal Enthalpies -1331.137044 Eh
Sum of electronic and thermal Free Energies -1331.216829 Eh

Spin

S^2

S**2 before annihilation = 0.7582

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2521 5.5138 4.4992 13.3137

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.3360 -229.5292 -179.7878 -12.4083 -2.2396 -55.5183

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