GENERAL INFO

Title: /1Co/E_o_h2o_iv 1Co_h2o_o-IV-LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194564
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C14H26CoN4O2
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 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: -1063.44703128 Eh

Spin

S^2

S**2 before annihilation = 0.7574

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7114 -2.4504 5.3560 5.9327

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5759 -86.8121 -110.1734 -3.2734 -2.2419 11.4815

JOB |

Energies

Energy Value Units
SCF Done: -1063.44703128 Eh
Zero-point correction 0.414661 Eh
Thermal correction to Energy 0.434343 Eh
Thermal correction to Enthalpy 0.435287 Eh
Thermal correction to Gibbs Free Energy 0.370047 Eh
Sum of electronic and zero-point Energies -1063.032370 Eh
Sum of electronic and thermal Energies -1063.012688 Eh
Sum of electronic and thermal Enthalpies -1063.011744 Eh
Sum of electronic and thermal Free Energies -1063.076984 Eh

Spin

S^2

S**2 before annihilation = 0.7574

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7114 -2.4504 5.3560 5.9327

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5759 -86.8121 -110.1734 -3.2734 -2.2419 11.4815

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