GENERAL INFO

Title: Co_31a_13_oxo_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198942
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C30H20CoN6O4
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: -1929.88682808 Eh

Spin

S^2

S**2 before annihilation = 0.7592

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5098 5.3371 -18.7533 19.6588

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5376 -208.7262 -240.1911 -3.4338 -5.5370 -22.1676

JOB |

Energies

Energy Value Units
SCF Done: -1929.88682808 Eh
Zero-point correction 0.450019 Eh
Thermal correction to Energy 0.482142 Eh
Thermal correction to Enthalpy 0.483086 Eh
Thermal correction to Gibbs Free Energy 0.385312 Eh
Sum of electronic and zero-point Energies -1929.436809 Eh
Sum of electronic and thermal Energies -1929.404686 Eh
Sum of electronic and thermal Enthalpies -1929.403742 Eh
Sum of electronic and thermal Free Energies -1929.501516 Eh

Spin

S^2

S**2 before annihilation = 0.7592

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5098 5.3371 -18.7533 19.6588

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5376 -208.7262 -240.1911 -3.4338 -5.5370 -22.1676

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