GENERAL INFO

Title: 3b-H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1814
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): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 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: -842.650109707 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1789 18.9350 -0.7263 19.0738

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3990 -99.6378 -97.9617 5.8194 1.8355 2.9037

JOB |

Energies

Energy Value Units
SCF Done: -842.650109707 Eh
Zero-point correction 0.176680 Eh
Thermal correction to Energy 0.189858 Eh
Thermal correction to Enthalpy 0.190802 Eh
Thermal correction to Gibbs Free Energy 0.136629 Eh
Sum of electronic and zero-point Energies -842.473429 Eh
Sum of electronic and thermal Energies -842.460252 Eh
Sum of electronic and thermal Enthalpies -842.459308 Eh
Sum of electronic and thermal Free Energies -842.513480 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6822 18.9492 0.1414 19.0243

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2742 -97.9087 -98.8653 4.1484 0.0187 0.3234

Report data Creative Commons License
This HTML file Creative Commons License