GENERAL INFO

Title: Co_3a1_20_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198856
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C28H21CoN5O3
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: -1724.21211074 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0284 19.9806 -2.3128 20.1403

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8693 -145.5061 -198.5427 -2.6739 -3.2393 15.7447

JOB |

Energies

Energy Value Units
SCF Done: -1724.21211074 Eh
Zero-point correction 0.442162 Eh
Thermal correction to Energy 0.471613 Eh
Thermal correction to Enthalpy 0.472557 Eh
Thermal correction to Gibbs Free Energy 0.381981 Eh
Sum of electronic and zero-point Energies -1723.769948 Eh
Sum of electronic and thermal Energies -1723.740498 Eh
Sum of electronic and thermal Enthalpies -1723.739554 Eh
Sum of electronic and thermal Free Energies -1723.830129 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0284 19.9806 -2.3128 20.1403

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8693 -145.5061 -198.5427 -2.6738 -3.2393 15.7447

Report data Creative Commons License
This HTML file Creative Commons License