GENERAL INFO

Title: Co_3a1_30_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198834
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C17H14CoN3O5
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: -1341.88530983 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9942 7.4835 -1.0934 7.8215

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9373 -134.3656 -200.1260 5.6329 14.8331 0.8431

JOB |

Energies

Energy Value Units
SCF Done: -1341.88530983 Eh
Zero-point correction 0.293100 Eh
Thermal correction to Energy 0.315623 Eh
Thermal correction to Enthalpy 0.316567 Eh
Thermal correction to Gibbs Free Energy 0.241667 Eh
Sum of electronic and zero-point Energies -1341.592210 Eh
Sum of electronic and thermal Energies -1341.569687 Eh
Sum of electronic and thermal Enthalpies -1341.568743 Eh
Sum of electronic and thermal Free Energies -1341.643643 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9942 7.4835 -1.0934 7.8215

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9371 -134.3656 -200.1261 5.6329 14.8332 0.8431

Report data Creative Commons License
This HTML file Creative Commons License