GENERAL INFO

Title: Co_31a_4_oxo_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198897
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: -1766.52607369 Eh

Spin

S^2

S**2 before annihilation = 0.7584

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2276 0.1341 1.0684 6.3200

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0001 -166.8767 -133.4552 25.7885 16.7786 -15.0297

JOB |

Energies

Energy Value Units
SCF Done: -1766.52607369 Eh
Zero-point correction 0.511337 Eh
Thermal correction to Energy 0.542485 Eh
Thermal correction to Enthalpy 0.543430 Eh
Thermal correction to Gibbs Free Energy 0.448367 Eh
Sum of electronic and zero-point Energies -1766.014737 Eh
Sum of electronic and thermal Energies -1765.983588 Eh
Sum of electronic and thermal Enthalpies -1765.982644 Eh
Sum of electronic and thermal Free Energies -1766.077707 Eh

Spin

S^2

S**2 before annihilation = 0.7584

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2276 0.1341 1.0684 6.3200

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0003 -166.8768 -133.4552 25.7885 16.7786 -15.0297

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