GENERAL INFO

Title: /1Co/E_h2o_oh_iv/LS 1CoIV_OH-LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194560
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C14H27CoN4O2
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: 3 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: -1063.88900916 Eh

Spin

S^2

S**2 before annihilation = 0.7764

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7475 -1.5853 1.4763 6.1422

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6385 -70.8220 -88.5479 0.1571 -4.3091 2.6367

JOB |

Energies

Energy Value Units
SCF Done: -1063.88900916 Eh
Zero-point correction 0.429563 Eh
Thermal correction to Energy 0.448732 Eh
Thermal correction to Enthalpy 0.449676 Eh
Thermal correction to Gibbs Free Energy 0.385788 Eh
Sum of electronic and zero-point Energies -1063.459446 Eh
Sum of electronic and thermal Energies -1063.440277 Eh
Sum of electronic and thermal Enthalpies -1063.439333 Eh
Sum of electronic and thermal Free Energies -1063.503221 Eh

Spin

S^2

S**2 before annihilation = 0.7764

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7475 -1.5853 1.4763 6.1422

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6385 -70.8220 -88.5478 0.1571 -4.3091 2.6367

Report data Creative Commons License
This HTML file Creative Commons License