GENERAL INFO

Title: Co_31a_18_OH_LSb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198927
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C24H19CoN4O4
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: -1591.22045476 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7353 11.1332 9.9687 15.0445

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6735 -211.7613 -180.9553 18.7569 0.5157 1.7167

JOB |

Energies

Energy Value Units
SCF Done: -1591.22045476 Eh
Zero-point correction 0.393117 Eh
Thermal correction to Energy 0.420615 Eh
Thermal correction to Enthalpy 0.421559 Eh
Thermal correction to Gibbs Free Energy 0.336005 Eh
Sum of electronic and zero-point Energies -1590.827338 Eh
Sum of electronic and thermal Energies -1590.799840 Eh
Sum of electronic and thermal Enthalpies -1590.798896 Eh
Sum of electronic and thermal Free Energies -1590.884450 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7353 11.1332 9.9687 15.0445

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6734 -211.7613 -180.9553 18.7569 0.5157 1.7167

Report data Creative Commons License
This HTML file Creative Commons License