GENERAL INFO

Title: Co_31a_6_O_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198892
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C25H21CoN5O
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 6

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: -1459.16276761 Eh

Spin

S^2

S**2 before annihilation = 8.7711

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6944 0.3780 4.5953 4.6628

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3907 -84.0967 -159.5321 1.6103 -3.4355 -8.8513

JOB |

Energies

Energy Value Units
SCF Done: -1459.16276761 Eh
Zero-point correction 0.413838 Eh
Thermal correction to Energy 0.441625 Eh
Thermal correction to Enthalpy 0.442569 Eh
Thermal correction to Gibbs Free Energy 0.351900 Eh
Sum of electronic and zero-point Energies -1458.748930 Eh
Sum of electronic and thermal Energies -1458.721143 Eh
Sum of electronic and thermal Enthalpies -1458.720199 Eh
Sum of electronic and thermal Free Energies -1458.810867 Eh

Spin

S^2

S**2 before annihilation = 8.7711

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6944 0.3780 4.5953 4.6628

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3907 -84.0967 -159.5321 1.6104 -3.4355 -8.8513

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