GENERAL INFO

Title: Co_31a_17_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198930
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C28H21CoN4O4
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: -1744.88129990 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4481 13.1147 10.1730 16.9521

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1215 -237.2447 -198.4256 -8.1275 -1.7948 -7.9449

JOB |

Energies

Energy Value Units
SCF Done: -1744.88129990 Eh
Zero-point correction 0.439487 Eh
Thermal correction to Energy 0.469757 Eh
Thermal correction to Enthalpy 0.470701 Eh
Thermal correction to Gibbs Free Energy 0.378629 Eh
Sum of electronic and zero-point Energies -1744.441813 Eh
Sum of electronic and thermal Energies -1744.411543 Eh
Sum of electronic and thermal Enthalpies -1744.410598 Eh
Sum of electronic and thermal Free Energies -1744.502671 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4480 13.1147 10.1730 16.9521

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1215 -237.2447 -198.4257 -8.1275 -1.7948 -7.9449

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