GENERAL INFO

Title: Co_3a1_1_O_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198869
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C31H23CoN7O
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 6

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: -1798.50389335 Eh

Spin

S^2

S**2 before annihilation = 8.7676

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0701 8.9531 7.3280 11.5699

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6419 -122.5609 -162.8521 -0.8245 0.6759 -3.6101

JOB |

Energies

Energy Value Units
SCF Done: -1798.50389335 Eh
Zero-point correction 0.482176 Eh
Thermal correction to Energy 0.514948 Eh
Thermal correction to Enthalpy 0.515892 Eh
Thermal correction to Gibbs Free Energy 0.413317 Eh
Sum of electronic and zero-point Energies -1798.021718 Eh
Sum of electronic and thermal Energies -1797.988946 Eh
Sum of electronic and thermal Enthalpies -1797.988001 Eh
Sum of electronic and thermal Free Energies -1798.090577 Eh

Spin

S^2

S**2 before annihilation = 8.7676

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0701 8.9531 7.3280 11.5699

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6419 -122.5609 -162.8521 -0.8245 0.6759 -3.6101

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