GENERAL INFO

Title: Co_3a1_26_O_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198844
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C24H16CoN4O5
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: -1664.53897279 Eh

Spin

S^2

S**2 before annihilation = 0.7587

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0086 5.6391 6.3720 9.0252

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4808 -170.1191 -235.8501 -1.3800 3.0725 26.3866

JOB |

Energies

Energy Value Units
SCF Done: -1664.53897279 Eh
Zero-point correction 0.362592 Eh
Thermal correction to Energy 0.389776 Eh
Thermal correction to Enthalpy 0.390720 Eh
Thermal correction to Gibbs Free Energy 0.303794 Eh
Sum of electronic and zero-point Energies -1664.176380 Eh
Sum of electronic and thermal Energies -1664.149197 Eh
Sum of electronic and thermal Enthalpies -1664.148253 Eh
Sum of electronic and thermal Free Energies -1664.235179 Eh

Spin

S^2

S**2 before annihilation = 0.7587

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0086 5.6391 6.3720 9.0252

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4808 -170.1191 -235.8501 -1.3799 3.0725 26.3866

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