GENERAL INFO

Title: Co_31a_24_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198907
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C21H18CoN4O3
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: 1 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: -1400.88406585 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9236 13.8512 12.3466 18.7841

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9354 -151.7576 -153.1988 -10.4285 0.7122 -12.5424

JOB |

Energies

Energy Value Units
SCF Done: -1400.88406585 Eh
Zero-point correction 0.361513 Eh
Thermal correction to Energy 0.385916 Eh
Thermal correction to Enthalpy 0.386860 Eh
Thermal correction to Gibbs Free Energy 0.307867 Eh
Sum of electronic and zero-point Energies -1400.522553 Eh
Sum of electronic and thermal Energies -1400.498150 Eh
Sum of electronic and thermal Enthalpies -1400.497206 Eh
Sum of electronic and thermal Free Energies -1400.576199 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9236 13.8512 12.3466 18.7841

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9354 -151.7576 -153.1988 -10.4285 0.7122 -12.5424

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