GENERAL INFO

Title: Co_32a_33_O_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198876
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C22H14CoN6O4
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: -1621.43530254 Eh

Spin

S^2

S**2 before annihilation = 0.7597

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8004 8.7766 10.0954 14.5804

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7475 -216.0843 -172.9782 5.5347 -26.1589 -14.3739

JOB |

Energies

Energy Value Units
SCF Done: -1621.43530254 Eh
Zero-point correction 0.336436 Eh
Thermal correction to Energy 0.361866 Eh
Thermal correction to Enthalpy 0.362811 Eh
Thermal correction to Gibbs Free Energy 0.280683 Eh
Sum of electronic and zero-point Energies -1621.098866 Eh
Sum of electronic and thermal Energies -1621.073436 Eh
Sum of electronic and thermal Enthalpies -1621.072492 Eh
Sum of electronic and thermal Free Energies -1621.154620 Eh

Spin

S^2

S**2 before annihilation = 0.7597

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8004 8.7766 10.0954 14.5804

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7475 -216.0843 -172.9782 5.5347 -26.1589 -14.3739

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