GENERAL INFO

Title: Co_3a1_30_O_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198835
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 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: -1341.21178867 Eh

Spin

S^2

S**2 before annihilation = 0.7566

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0038 8.7743 0.0080 8.7743

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3089 -135.1947 -197.5646 -0.0080 14.1960 0.0271

JOB |

Energies

Energy Value Units
SCF Done: -1341.21178867 Eh
Zero-point correction 0.281962 Eh
Thermal correction to Energy 0.303813 Eh
Thermal correction to Enthalpy 0.304757 Eh
Thermal correction to Gibbs Free Energy 0.230710 Eh
Sum of electronic and zero-point Energies -1340.929827 Eh
Sum of electronic and thermal Energies -1340.907976 Eh
Sum of electronic and thermal Enthalpies -1340.907031 Eh
Sum of electronic and thermal Free Energies -1340.981079 Eh

Spin

S^2

S**2 before annihilation = 0.7566

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0038 8.7743 0.0080 8.7743

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3089 -135.1947 -197.5646 -0.0080 14.1960 0.0271

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