GENERAL INFO

Title: Co_3a1_26_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198843
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C24H17CoN4O5
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: -1665.21478790 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4482 5.1999 -6.1356 9.1908

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5911 -161.7698 -246.8621 -4.1048 -0.7581 -23.9432

JOB |

Energies

Energy Value Units
SCF Done: -1665.21478790 Eh
Zero-point correction 0.374128 Eh
Thermal correction to Energy 0.401705 Eh
Thermal correction to Enthalpy 0.402649 Eh
Thermal correction to Gibbs Free Energy 0.315741 Eh
Sum of electronic and zero-point Energies -1664.840660 Eh
Sum of electronic and thermal Energies -1664.813083 Eh
Sum of electronic and thermal Enthalpies -1664.812139 Eh
Sum of electronic and thermal Free Energies -1664.899047 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4482 5.1999 -6.1356 9.1908

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5911 -161.7698 -246.8621 -4.1048 -0.7581 -23.9432

Report data Creative Commons License
This HTML file Creative Commons License