GENERAL INFO

Title: 3c+H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Funes-Ardoiz, Ignacio
Formula: C 10 H 10 Cu 1 N 2 O 2
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: -842.877832890 Eh

Spin

S^2

S**2 before annihilation = 0.7671

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0848 19.6063 -1.5064 19.6643

Quadrupole moment

XX YY ZZ XY XZ YZ
0.3385 -71.9781 -91.8867 0.3948 0.3045 5.4977

JOB |

Energies

Energy Value Units
SCF Done: -842.877832890 Eh
Zero-point correction 0.187667 Eh
Thermal correction to Energy 0.201653 Eh
Thermal correction to Enthalpy 0.202597 Eh
Thermal correction to Gibbs Free Energy 0.146757 Eh
Sum of electronic and zero-point Energies -842.690166 Eh
Sum of electronic and thermal Energies -842.676180 Eh
Sum of electronic and thermal Enthalpies -842.675236 Eh
Sum of electronic and thermal Free Energies -842.731076 Eh

Spin

S^2

S**2 before annihilation = 0.7671

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2204 13.6233 0.7008 13.6431

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.1556 -34.1172 -90.8553 -0.5301 1.8185 -0.6539

Report data Creative Commons License
This HTML file Creative Commons License