GENERAL INFO

Title: Co_3a1_24_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198848
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: -1400.88458304 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9820 16.9407 5.6979 17.9829

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6714 -150.5951 -136.1694 0.3066 5.0037 15.0187

JOB |

Energies

Energy Value Units
SCF Done: -1400.88458304 Eh
Zero-point correction 0.361749 Eh
Thermal correction to Energy 0.385906 Eh
Thermal correction to Enthalpy 0.386850 Eh
Thermal correction to Gibbs Free Energy 0.308272 Eh
Sum of electronic and zero-point Energies -1400.522834 Eh
Sum of electronic and thermal Energies -1400.498677 Eh
Sum of electronic and thermal Enthalpies -1400.497733 Eh
Sum of electronic and thermal Free Energies -1400.576311 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9820 16.9407 5.6979 17.9829

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6715 -150.5952 -136.1695 0.3066 5.0037 15.0187

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