GENERAL INFO

Title: Co_31a_3_O_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198902
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C28H22CoN6O
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 6

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: -1628.83216846 Eh

Spin

S^2

S**2 before annihilation = 8.7715

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4963 -2.1280 3.0663 4.4902

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6938 -104.2086 -177.9906 5.2852 15.2177 12.3755

JOB |

Energies

Energy Value Units
SCF Done: -1628.83216846 Eh
Zero-point correction 0.448392 Eh
Thermal correction to Energy 0.478605 Eh
Thermal correction to Enthalpy 0.479549 Eh
Thermal correction to Gibbs Free Energy 0.383601 Eh
Sum of electronic and zero-point Energies -1628.383776 Eh
Sum of electronic and thermal Energies -1628.353564 Eh
Sum of electronic and thermal Enthalpies -1628.352619 Eh
Sum of electronic and thermal Free Energies -1628.448568 Eh

Spin

S^2

S**2 before annihilation = 8.7715

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4963 -2.1280 3.0663 4.4902

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6938 -104.2086 -177.9906 5.2852 15.2177 12.3755

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