GENERAL INFO

Title: Cu-15-O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193515
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C 19 H 15 Cu 1 N 5 O 3
Calculation type: Geometry optimization Minimum
Method(s): UTPSSh
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 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: -1428.65827605 Eh

Spin

S^2

S**2 before annihilation = 0.7634

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5199 0.5424 -1.1072 3.7296

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1435 -120.9212 -160.0794 -13.7870 -13.6846 -1.9401

JOB |

Energies

Energy Value Units
SCF Done: -1428.65827605 Eh
Zero-point correction 0.317294 Eh
Thermal correction to Energy 0.341146 Eh
Thermal correction to Enthalpy 0.342090 Eh
Thermal correction to Gibbs Free Energy 0.259894 Eh
Sum of electronic and zero-point Energies -1428.340982 Eh
Sum of electronic and thermal Energies -1428.317130 Eh
Sum of electronic and thermal Enthalpies -1428.316186 Eh
Sum of electronic and thermal Free Energies -1428.398382 Eh

Spin

S^2

S**2 before annihilation = 0.7634

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5199 0.5424 -1.1072 3.7296

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1434 -120.9212 -160.0793 -13.7870 -13.6846 -1.9401

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