GENERAL INFO

Title: Co_3a1_20_O_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198858
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C28H20CoN5O3
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: 1 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: -1723.50751969 Eh

Spin

S^2

S**2 before annihilation = 8.7674

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1537 16.0080 -7.3860 17.7608

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2665 -134.7107 -213.4322 -1.7983 1.7013 10.0512

JOB |

Energies

Energy Value Units
SCF Done: -1723.50751969 Eh
Zero-point correction 0.427034 Eh
Thermal correction to Energy 0.457831 Eh
Thermal correction to Enthalpy 0.458776 Eh
Thermal correction to Gibbs Free Energy 0.360961 Eh
Sum of electronic and zero-point Energies -1723.080485 Eh
Sum of electronic and thermal Energies -1723.049688 Eh
Sum of electronic and thermal Enthalpies -1723.048744 Eh
Sum of electronic and thermal Free Energies -1723.146559 Eh

Spin

S^2

S**2 before annihilation = 8.7674

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1537 16.0080 -7.3860 17.7608

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2665 -134.7107 -213.4322 -1.7983 1.7013 10.0512

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