GENERAL INFO

Title: Co_31a_30_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198898
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C17H14CoN3O5
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 1

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: -1341.88863819 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0298 11.1000 0.3469 11.5113

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1894 -136.3173 -201.5180 1.3990 -1.2946 6.4266

JOB |

Energies

Energy Value Units
SCF Done: -1341.88863819 Eh
Zero-point correction 0.293146 Eh
Thermal correction to Energy 0.315748 Eh
Thermal correction to Enthalpy 0.316693 Eh
Thermal correction to Gibbs Free Energy 0.241076 Eh
Sum of electronic and zero-point Energies -1341.595493 Eh
Sum of electronic and thermal Energies -1341.572890 Eh
Sum of electronic and thermal Enthalpies -1341.571946 Eh
Sum of electronic and thermal Free Energies -1341.647562 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0298 11.1000 0.3469 11.5113

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1894 -136.3173 -201.5180 1.3990 -1.2946 6.4266

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