GENERAL INFO

Title: Co_3a1_18_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198863
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C24H19CoN4O4
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: -1591.22046914 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3352 3.8157 -15.1103 16.4725

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4548 -171.6960 -174.2601 -40.7270 5.4310 2.6165

JOB |

Energies

Energy Value Units
SCF Done: -1591.22046914 Eh
Zero-point correction 0.393056 Eh
Thermal correction to Energy 0.420432 Eh
Thermal correction to Enthalpy 0.421376 Eh
Thermal correction to Gibbs Free Energy 0.335992 Eh
Sum of electronic and zero-point Energies -1590.827413 Eh
Sum of electronic and thermal Energies -1590.800037 Eh
Sum of electronic and thermal Enthalpies -1590.799093 Eh
Sum of electronic and thermal Free Energies -1590.884477 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3352 3.8157 -15.1103 16.4725

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4548 -171.6961 -174.2601 -40.7270 5.4310 2.6165

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