GENERAL INFO

Title: Co_32a_31_O_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198882
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C23H17CoN7O
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: -1490.09757194 Eh

Spin

S^2

S**2 before annihilation = 0.7581

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1411 0.0019 3.8343 6.4135

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4649 -86.2583 -153.9773 -0.0085 -31.4281 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1490.09757194 Eh
Zero-point correction 0.373092 Eh
Thermal correction to Energy 0.397233 Eh
Thermal correction to Enthalpy 0.398177 Eh
Thermal correction to Gibbs Free Energy 0.319381 Eh
Sum of electronic and zero-point Energies -1489.724480 Eh
Sum of electronic and thermal Energies -1489.700339 Eh
Sum of electronic and thermal Enthalpies -1489.699395 Eh
Sum of electronic and thermal Free Energies -1489.778191 Eh

Spin

S^2

S**2 before annihilation = 0.7581

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1411 0.0019 3.8343 6.4135

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4649 -86.2583 -153.9773 -0.0085 -31.4281 -0.0005

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