GENERAL INFO

Title: Co_3a1_8_oxo_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198824
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: -1800.48550290 Eh

Spin

S^2

S**2 before annihilation = 0.7581

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3068 8.2748 6.9925 11.0764

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2072 -184.9757 -228.6011 0.4878 -1.4342 13.1924

JOB |

Energies

Energy Value Units
SCF Done: -1800.48550290 Eh
Zero-point correction 0.451758 Eh
Thermal correction to Energy 0.482388 Eh
Thermal correction to Enthalpy 0.483333 Eh
Thermal correction to Gibbs Free Energy 0.388897 Eh
Sum of electronic and zero-point Energies -1800.033745 Eh
Sum of electronic and thermal Energies -1800.003115 Eh
Sum of electronic and thermal Enthalpies -1800.002170 Eh
Sum of electronic and thermal Free Energies -1800.096606 Eh

Spin

S^2

S**2 before annihilation = 0.7581

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3068 8.2748 6.9925 11.0764

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2072 -184.9757 -228.6011 0.4878 -1.4342 13.1924

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