GENERAL INFO

Title: //tpssh_molsimps Co_31a_18//tpssh_molsimps/Co_31a_18 OOH//tpssh_molsimps/Co_31a_18/OOH LS Co_31a_18_OOH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197062
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C24H19CoN4O5
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: -1666.36191944 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8690 13.7983 8.4750 16.4454

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6398 -222.8889 -182.1658 17.9432 3.5057 1.3870

JOB |

Energies

Energy Value Units
SCF Done: -1666.36191944 Eh
Zero-point correction 0.396665 Eh
Thermal correction to Energy 0.425375 Eh
Thermal correction to Enthalpy 0.426319 Eh
Thermal correction to Gibbs Free Energy 0.337848 Eh
Sum of electronic and zero-point Energies -1665.965254 Eh
Sum of electronic and thermal Energies -1665.936544 Eh
Sum of electronic and thermal Enthalpies -1665.935600 Eh
Sum of electronic and thermal Free Energies -1666.024072 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8690 13.7983 8.4750 16.4454

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6398 -222.8889 -182.1657 17.9432 3.5057 1.3870

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