GENERAL INFO

Title: Co_3a1_20_O_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198857
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C28H20CoN5O3
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 2

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: -1723.54200314 Eh

Spin

S^2

S**2 before annihilation = 0.7588

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7938 18.7690 -4.7153 19.7206

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1438 -139.2432 -204.5490 0.6808 -2.4477 13.1435

JOB |

Energies

Energy Value Units
SCF Done: -1723.54200314 Eh
Zero-point correction 0.430104 Eh
Thermal correction to Energy 0.459411 Eh
Thermal correction to Enthalpy 0.460355 Eh
Thermal correction to Gibbs Free Energy 0.367669 Eh
Sum of electronic and zero-point Energies -1723.111899 Eh
Sum of electronic and thermal Energies -1723.082592 Eh
Sum of electronic and thermal Enthalpies -1723.081648 Eh
Sum of electronic and thermal Free Energies -1723.174335 Eh

Spin

S^2

S**2 before annihilation = 0.7588

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7938 18.7690 -4.7153 19.7206

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1438 -139.2432 -204.5490 0.6808 -2.4477 13.1435

Report data Creative Commons License
This HTML file Creative Commons License