GENERAL INFO

Title: Co_31a_15_O_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198936
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C27H19CoN5O4
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 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: -1760.21619689 Eh

Spin

S^2

S**2 before annihilation = 0.7579

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0775 7.7485 14.2557 16.3579

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2687 -226.9710 -198.7099 -3.5209 -8.4458 -7.2392

JOB |

Energies

Energy Value Units
SCF Done: -1760.21619689 Eh
Zero-point correction 0.415632 Eh
Thermal correction to Energy 0.445295 Eh
Thermal correction to Enthalpy 0.446239 Eh
Thermal correction to Gibbs Free Energy 0.354045 Eh
Sum of electronic and zero-point Energies -1759.800565 Eh
Sum of electronic and thermal Energies -1759.770902 Eh
Sum of electronic and thermal Enthalpies -1759.769958 Eh
Sum of electronic and thermal Free Energies -1759.862152 Eh

Spin

S^2

S**2 before annihilation = 0.7579

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0775 7.7485 14.2557 16.3579

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2687 -226.9710 -198.7099 -3.5209 -8.4458 -7.2392

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