GENERAL INFO

Title: /L1 1c-2H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fondevila, Adiran J. De Aguirre
Formula: C12H13CuN4O5
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3
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: -1256.34485846 Eh

Spin

S^2

S**2 before annihilation = 0.7614

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7398 -8.8597 -3.9111 10.0647

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4839 -75.5875 -75.6412 13.7630 8.9874 10.5316

JOB |

Energies

Energy Value Units
SCF Done: -1256.34485846 Eh
Zero-point correction 0.256654 Eh
Thermal correction to Energy 0.278222 Eh
Thermal correction to Enthalpy 0.279166 Eh
Thermal correction to Gibbs Free Energy 0.205669 Eh
Sum of electronic and zero-point Energies -1256.088205 Eh
Sum of electronic and thermal Energies -1256.066637 Eh
Sum of electronic and thermal Enthalpies -1256.065692 Eh
Sum of electronic and thermal Free Energies -1256.139190 Eh

Spin

S^2

S**2 before annihilation = 0.7614

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7398 -8.8597 -3.9111 10.0647

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4839 -75.5875 -75.6412 13.7630 8.9874 10.5316

Report data Creative Commons License
This HTML file Creative Commons License