GENERAL INFO

Title: Co_3a1_29_O_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198840
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C21H15CoN3O5
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 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: -1494.84829615 Eh

Spin

S^2

S**2 before annihilation = 8.7681

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5443 4.0656 1.5583 4.3879

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2797 -154.7189 -219.9843 -8.4749 18.8619 8.4990

JOB |

Energies

Energy Value Units
SCF Done: -1494.84829615 Eh
Zero-point correction 0.325534 Eh
Thermal correction to Energy 0.351664 Eh
Thermal correction to Enthalpy 0.352609 Eh
Thermal correction to Gibbs Free Energy 0.265325 Eh
Sum of electronic and zero-point Energies -1494.522762 Eh
Sum of electronic and thermal Energies -1494.496632 Eh
Sum of electronic and thermal Enthalpies -1494.495688 Eh
Sum of electronic and thermal Free Energies -1494.582971 Eh

Spin

S^2

S**2 before annihilation = 8.7681

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5443 4.0656 1.5583 4.3879

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2797 -154.7189 -219.9843 -8.4749 18.8619 8.4990

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