GENERAL INFO

Title: /1Co/E_oh_o_v/HS 1Co_concerted-axial_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194551
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 5

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: -1062.75504466 Eh

Spin

S^2

S**2 before annihilation = 6.0524

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8379 -3.7682 8.4588 9.4408

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6113 -87.2423 -115.1754 -0.9892 3.2854 2.4591

JOB |

Energies

Energy Value Units
SCF Done: -1062.75504466 Eh
Zero-point correction 0.399668 Eh
Thermal correction to Energy 0.420054 Eh
Thermal correction to Enthalpy 0.420998 Eh
Thermal correction to Gibbs Free Energy 0.352145 Eh
Sum of electronic and zero-point Energies -1062.355376 Eh
Sum of electronic and thermal Energies -1062.334991 Eh
Sum of electronic and thermal Enthalpies -1062.334046 Eh
Sum of electronic and thermal Free Energies -1062.402899 Eh

Spin

S^2

S**2 before annihilation = 6.0524

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8379 -3.7682 8.4588 9.4408

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6112 -87.2423 -115.1754 -0.9892 3.2854 2.4591

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