GENERAL INFO

Title: Co_oct_desorbed_3_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198812
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C25H18CoN5O5
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 1

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: -1758.68042462 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8167 -6.6987 21.5292 25.0076

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0157 -244.7102 -181.2755 -44.2505 19.8980 10.5811

JOB |

Energies

Energy Value Units
SCF Done: -1758.68042462 Eh
Zero-point correction 0.396224 Eh
Thermal correction to Energy 0.425988 Eh
Thermal correction to Enthalpy 0.426932 Eh
Thermal correction to Gibbs Free Energy 0.335733 Eh
Sum of electronic and zero-point Energies -1758.284200 Eh
Sum of electronic and thermal Energies -1758.254437 Eh
Sum of electronic and thermal Enthalpies -1758.253492 Eh
Sum of electronic and thermal Free Energies -1758.344691 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8167 -6.6987 21.5292 25.0076

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0157 -244.7103 -181.2755 -44.2504 19.8980 10.5811

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