GENERAL INFO

Title: Co_31a_1_oxo_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198946
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: -1798.54544449 Eh

Spin

S^2

S**2 before annihilation = 0.7601

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6856 -3.9395 -6.3656 8.8315

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3858 -139.4496 -152.6302 -21.0451 -25.1500 -16.3311

JOB |

Energies

Energy Value Units
SCF Done: -1798.54544449 Eh
Zero-point correction 0.486474 Eh
Thermal correction to Energy 0.517359 Eh
Thermal correction to Enthalpy 0.518303 Eh
Thermal correction to Gibbs Free Energy 0.423960 Eh
Sum of electronic and zero-point Energies -1798.058970 Eh
Sum of electronic and thermal Energies -1798.028086 Eh
Sum of electronic and thermal Enthalpies -1798.027142 Eh
Sum of electronic and thermal Free Energies -1798.121485 Eh

Spin

S^2

S**2 before annihilation = 0.7601

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6856 -3.9395 -6.3656 8.8315

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3858 -139.4496 -152.6302 -21.0451 -25.1500 -16.3311

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