GENERAL INFO

Title: Co_3a1_27_oxo_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198842
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C20H14CoN4O5
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: -1510.88197607 Eh

Spin

S^2

S**2 before annihilation = 0.7594

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2333 9.4454 0.1819 9.5274

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2281 -147.3989 -220.2730 -10.9061 20.4962 5.9607

JOB |

Energies

Energy Value Units
SCF Done: -1510.88197607 Eh
Zero-point correction 0.315961 Eh
Thermal correction to Energy 0.340514 Eh
Thermal correction to Enthalpy 0.341458 Eh
Thermal correction to Gibbs Free Energy 0.260654 Eh
Sum of electronic and zero-point Energies -1510.566015 Eh
Sum of electronic and thermal Energies -1510.541462 Eh
Sum of electronic and thermal Enthalpies -1510.540518 Eh
Sum of electronic and thermal Free Energies -1510.621322 Eh

Spin

S^2

S**2 before annihilation = 0.7594

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2333 9.4454 0.1819 9.5274

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2281 -147.3989 -220.2730 -10.9061 20.4962 5.9607

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