GENERAL INFO

Title: //tpssh_molsimps Co_3a1_12//tpssh_molsimps/Co_3a1_12 OH//tpssh_molsimps/Co_3a1_12/OH LS Co_3a1_12_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197088
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C23H19CoN4O3
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: -1477.82514818 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7392 1.0374 -10.0695 10.1498

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3698 -158.5912 -172.8512 23.5525 4.4933 -5.0072

JOB |

Energies

Energy Value Units
SCF Done: -1477.82514818 Eh
Zero-point correction 0.382145 Eh
Thermal correction to Energy 0.408050 Eh
Thermal correction to Enthalpy 0.408994 Eh
Thermal correction to Gibbs Free Energy 0.327084 Eh
Sum of electronic and zero-point Energies -1477.443003 Eh
Sum of electronic and thermal Energies -1477.417098 Eh
Sum of electronic and thermal Enthalpies -1477.416154 Eh
Sum of electronic and thermal Free Energies -1477.498064 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7392 1.0374 -10.0695 10.1498

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3698 -158.5911 -172.8511 23.5525 4.4933 -5.0072

Report data Creative Commons License
This HTML file Creative Commons License