GENERAL INFO

Title: //tpssh_molsimps Co_oct_desorbed_1_//tpssh_molsimps/Co_oct_desorbed_1_ OOH//tpssh_molsimps/Co_oct_desorbed_1_/OOH LS Co_oct_desorbed_1_OOH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197031
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C28H19CoN6O6
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: -2003.49338988 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3868 -3.2206 24.0203 25.3360

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3870 -275.2022 -204.9148 -30.9167 11.9316 26.5529

JOB |

Energies

Energy Value Units
SCF Done: -2003.49338988 Eh
Zero-point correction 0.434001 Eh
Thermal correction to Energy 0.467358 Eh
Thermal correction to Enthalpy 0.468302 Eh
Thermal correction to Gibbs Free Energy 0.368250 Eh
Sum of electronic and zero-point Energies -2003.059389 Eh
Sum of electronic and thermal Energies -2003.026032 Eh
Sum of electronic and thermal Enthalpies -2003.025088 Eh
Sum of electronic and thermal Free Energies -2003.125140 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3868 -3.2206 24.0203 25.3360

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3869 -275.2022 -204.9148 -30.9167 11.9316 26.5529

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