GENERAL INFO

Title: Co_oct_desorbed_1_OH_LS-fromOOH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198817
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C28H19CoN6O5
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: -1928.35116206 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4889 -4.7054 23.1497 24.4981

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2320 -273.8717 -193.1950 -27.4461 9.2748 18.4485

JOB |

Energies

Energy Value Units
SCF Done: -1928.35116206 Eh
Zero-point correction 0.430930 Eh
Thermal correction to Energy 0.462934 Eh
Thermal correction to Enthalpy 0.463878 Eh
Thermal correction to Gibbs Free Energy 0.367884 Eh
Sum of electronic and zero-point Energies -1927.920232 Eh
Sum of electronic and thermal Energies -1927.888228 Eh
Sum of electronic and thermal Enthalpies -1927.887284 Eh
Sum of electronic and thermal Free Energies -1927.983278 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4889 -4.7054 23.1497 24.4981

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2320 -273.8717 -193.1950 -27.4462 9.2748 18.4485

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