GENERAL INFO

Title: Co_3a1_1_O_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198868
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 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: -1798.54457154 Eh

Spin

S^2

S**2 before annihilation = 0.7576

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0580 8.4434 10.2402 13.2724

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4998 -108.8703 -177.4784 0.1377 -0.4576 -3.2759

JOB |

Energies

Energy Value Units
SCF Done: -1798.54457154 Eh
Zero-point correction 0.485872 Eh
Thermal correction to Energy 0.516789 Eh
Thermal correction to Enthalpy 0.517734 Eh
Thermal correction to Gibbs Free Energy 0.423301 Eh
Sum of electronic and zero-point Energies -1798.058699 Eh
Sum of electronic and thermal Energies -1798.027782 Eh
Sum of electronic and thermal Enthalpies -1798.026838 Eh
Sum of electronic and thermal Free Energies -1798.121271 Eh

Spin

S^2

S**2 before annihilation = 0.7576

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0580 8.4434 10.2402 13.2724

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4998 -108.8703 -177.4784 0.1377 -0.4576 -3.2759

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