GENERAL INFO

Title: Co_3a1_7_OH_LS-fromOOH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198825
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C29H21CoN6O3
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: -1817.16318935 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7588 9.8227 7.4105 12.4296

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4758 -189.4530 -229.3779 -5.5550 0.5420 13.2293

JOB |

Energies

Energy Value Units
SCF Done: -1817.16318935 Eh
Zero-point correction 0.450543 Eh
Thermal correction to Energy 0.481484 Eh
Thermal correction to Enthalpy 0.482429 Eh
Thermal correction to Gibbs Free Energy 0.388668 Eh
Sum of electronic and zero-point Energies -1816.712646 Eh
Sum of electronic and thermal Energies -1816.681705 Eh
Sum of electronic and thermal Enthalpies -1816.680761 Eh
Sum of electronic and thermal Free Energies -1816.774522 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7588 9.8227 7.4105 12.4296

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4758 -189.4531 -229.3779 -5.5550 0.5420 13.2292

Report data Creative Commons License
This HTML file Creative Commons License