GENERAL INFO

Title: Co_3a1_30_O_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198836
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C17H13CoN3O5
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: -1341.18667079 Eh

Spin

S^2

S**2 before annihilation = 8.7682

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0026 5.3028 -0.0026 5.3028

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1010 -138.1290 -200.8453 -0.0042 14.9416 0.0032

JOB |

Energies

Energy Value Units
SCF Done: -1341.18667079 Eh
Zero-point correction 0.278562 Eh
Thermal correction to Energy 0.302295 Eh
Thermal correction to Enthalpy 0.303239 Eh
Thermal correction to Gibbs Free Energy 0.221534 Eh
Sum of electronic and zero-point Energies -1340.908109 Eh
Sum of electronic and thermal Energies -1340.884376 Eh
Sum of electronic and thermal Enthalpies -1340.883432 Eh
Sum of electronic and thermal Free Energies -1340.965137 Eh

Spin

S^2

S**2 before annihilation = 8.7682

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0026 5.3028 -0.0026 5.3028

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1010 -138.1290 -200.8453 -0.0042 14.9416 0.0032

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