GENERAL INFO

Title: Co_3a1_4_oxo_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198833
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C33H25CoN5O
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: -1766.53100896 Eh

Spin

S^2

S**2 before annihilation = 0.7566

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 4.9359 8.3174 9.6717

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4093 -119.7988 -166.1720 -0.0020 0.0037 1.6062

JOB |

Energies

Energy Value Units
SCF Done: -1766.53100896 Eh
Zero-point correction 0.511255 Eh
Thermal correction to Energy 0.542335 Eh
Thermal correction to Enthalpy 0.543280 Eh
Thermal correction to Gibbs Free Energy 0.448047 Eh
Sum of electronic and zero-point Energies -1766.019754 Eh
Sum of electronic and thermal Energies -1765.988674 Eh
Sum of electronic and thermal Enthalpies -1765.987729 Eh
Sum of electronic and thermal Free Energies -1766.082962 Eh

Spin

S^2

S**2 before annihilation = 0.7566

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 4.9359 8.3174 9.6717

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4093 -119.7988 -166.1720 -0.0020 0.0037 1.6062

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