GENERAL INFO

Title: Co-16-O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193519
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C 29 H 25 Co 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: 2 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: -1764.44909054 Eh

Spin

S^2

S**2 before annihilation = 0.7574

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0585 -0.0255 4.1437 4.1442

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6695 -139.4638 -157.7960 9.0032 0.2137 0.0506

JOB |

Energies

Energy Value Units
SCF Done: -1764.44909054 Eh
Zero-point correction 0.496838 Eh
Thermal correction to Energy 0.527459 Eh
Thermal correction to Enthalpy 0.528404 Eh
Thermal correction to Gibbs Free Energy 0.437105 Eh
Sum of electronic and zero-point Energies -1763.952252 Eh
Sum of electronic and thermal Energies -1763.921631 Eh
Sum of electronic and thermal Enthalpies -1763.920687 Eh
Sum of electronic and thermal Free Energies -1764.011986 Eh

Spin

S^2

S**2 before annihilation = 0.7574

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0585 -0.0255 4.1437 4.1441

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6695 -139.4638 -157.7959 9.0032 0.2137 0.0506

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