GENERAL INFO

Title: Co_oct_desorbed_5_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198807
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C26H19CoN4O5
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: -1742.67123925 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2951 -5.3461 22.7944 23.8036

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6830 -255.0155 -178.6514 11.6729 -15.9462 35.7489

JOB |

Energies

Energy Value Units
SCF Done: -1742.67123925 Eh
Zero-point correction 0.409426 Eh
Thermal correction to Energy 0.439010 Eh
Thermal correction to Enthalpy 0.439954 Eh
Thermal correction to Gibbs Free Energy 0.348868 Eh
Sum of electronic and zero-point Energies -1742.261813 Eh
Sum of electronic and thermal Energies -1742.232229 Eh
Sum of electronic and thermal Enthalpies -1742.231285 Eh
Sum of electronic and thermal Free Energies -1742.322371 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2951 -5.3461 22.7944 23.8036

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6830 -255.0155 -178.6514 11.6728 -15.9462 35.7489

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