GENERAL INFO

Title: Co_32a_31_oxo5_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198881
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C23H17CoN7O
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: 3 5

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: -1489.84208900 Eh

Spin

S^2

S**2 before annihilation = 6.0462

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1825 0.3138 1.6385 12.2962

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5865 -45.6031 -142.1607 2.2638 -28.4500 0.7995

JOB |

Energies

Energy Value Units
SCF Done: -1489.84208900 Eh
Zero-point correction 0.369624 Eh
Thermal correction to Energy 0.394954 Eh
Thermal correction to Enthalpy 0.395898 Eh
Thermal correction to Gibbs Free Energy 0.312478 Eh
Sum of electronic and zero-point Energies -1489.472465 Eh
Sum of electronic and thermal Energies -1489.447135 Eh
Sum of electronic and thermal Enthalpies -1489.446191 Eh
Sum of electronic and thermal Free Energies -1489.529611 Eh

Spin

S^2

S**2 before annihilation = 6.0462

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1825 0.3138 1.6385 12.2962

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5865 -45.6031 -142.1607 2.2639 -28.4500 0.7995

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