GENERAL INFO

Title: /1Co/E_oh_o_v/LS 1Co_concerted-axial_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194552
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: -1062.79292081 Eh

Spin

S^2

S**2 before annihilation = 2.0266

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3801 -0.2502 7.7783 7.7916

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6067 -94.8749 -108.7989 0.8431 5.2734 -3.2226

JOB |

Energies

Energy Value Units
SCF Done: -1062.79292081 Eh
Zero-point correction 0.401623 Eh
Thermal correction to Energy 0.421073 Eh
Thermal correction to Enthalpy 0.422018 Eh
Thermal correction to Gibbs Free Energy 0.356593 Eh
Sum of electronic and zero-point Energies -1062.391297 Eh
Sum of electronic and thermal Energies -1062.371847 Eh
Sum of electronic and thermal Enthalpies -1062.370903 Eh
Sum of electronic and thermal Free Energies -1062.436328 Eh

Spin

S^2

S**2 before annihilation = 2.0266

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3801 -0.2502 7.7783 7.7916

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6068 -94.8749 -108.7989 0.8431 5.2734 -3.2226

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