GENERAL INFO

Title: 1b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Funes-Ardoiz, Ignacio
Formula: C 12 H 10 Cu 1 N 4 O 4
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

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: -1179.68076259 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6576 3.3666 -1.7077 4.6166

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7383 -213.1027 -165.1387 -16.1401 -6.5878 -60.9415

JOB |

Energies

Energy Value Units
SCF Done: -1179.68076259 Eh
Zero-point correction 0.218851 Eh
Thermal correction to Energy 0.237371 Eh
Thermal correction to Enthalpy 0.238315 Eh
Thermal correction to Gibbs Free Energy 0.172242 Eh
Sum of electronic and zero-point Energies -1179.461912 Eh
Sum of electronic and thermal Energies -1179.443392 Eh
Sum of electronic and thermal Enthalpies -1179.442447 Eh
Sum of electronic and thermal Free Energies -1179.508520 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2087 2.6218 -1.1478 5.0896

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6768 -207.4743 -162.4939 -19.3787 -9.2723 -54.9916

Report data Creative Commons License
This HTML file Creative Commons License