GENERAL INFO

Title: Co_31a_8_oxo_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198887
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C30H21CoN5O3
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: -1800.48650127 Eh

Spin

S^2

S**2 before annihilation = 0.7586

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8549 7.1085 9.1879 12.5904

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5615 -196.3982 -222.6164 -16.5397 9.2048 -10.6523

JOB |

Energies

Energy Value Units
SCF Done: -1800.48650127 Eh
Zero-point correction 0.451589 Eh
Thermal correction to Energy 0.482289 Eh
Thermal correction to Enthalpy 0.483233 Eh
Thermal correction to Gibbs Free Energy 0.388194 Eh
Sum of electronic and zero-point Energies -1800.034913 Eh
Sum of electronic and thermal Energies -1800.004212 Eh
Sum of electronic and thermal Enthalpies -1800.003268 Eh
Sum of electronic and thermal Free Energies -1800.098307 Eh

Spin

S^2

S**2 before annihilation = 0.7586

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8549 7.1085 9.1879 12.5904

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5615 -196.3982 -222.6164 -16.5398 9.2048 -10.6523

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