GENERAL INFO

Title: /1Co/E_o_oh_v/LS 1Co_OHO-LS-axial
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194559
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C14H25CoN4O2
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: 2 3

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: -1062.78637319 Eh

Spin

S^2

S**2 before annihilation = 2.0263

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0780 2.4653 7.9317 8.3063

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0113 -90.6889 -112.3451 -5.7469 -4.3280 2.4265

JOB |

Energies

Energy Value Units
SCF Done: -1062.78637319 Eh
Zero-point correction 0.402112 Eh
Thermal correction to Energy 0.421324 Eh
Thermal correction to Enthalpy 0.422268 Eh
Thermal correction to Gibbs Free Energy 0.357531 Eh
Sum of electronic and zero-point Energies -1062.384261 Eh
Sum of electronic and thermal Energies -1062.365049 Eh
Sum of electronic and thermal Enthalpies -1062.364105 Eh
Sum of electronic and thermal Free Energies -1062.428843 Eh

Spin

S^2

S**2 before annihilation = 2.0263

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0780 2.4653 7.9317 8.3063

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0113 -90.6889 -112.3451 -5.7469 -4.3280 2.4265

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