GENERAL INFO

Title: //tpssh_molsimps Co_3a1_13//tpssh_molsimps/Co_3a1_13 OOH//tpssh_molsimps/Co_3a1_13/OOH LS Co_3a1_13_OOH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197147
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C30H21CoN6O5
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: -2005.69926135 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8391 19.3257 5.9998 20.3190

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1806 -217.0327 -247.0299 8.2142 -3.8963 25.6644

JOB |

Energies

Energy Value Units
SCF Done: -2005.69926135 Eh
Zero-point correction 0.465454 Eh
Thermal correction to Energy 0.498894 Eh
Thermal correction to Enthalpy 0.499838 Eh
Thermal correction to Gibbs Free Energy 0.400344 Eh
Sum of electronic and zero-point Energies -2005.233807 Eh
Sum of electronic and thermal Energies -2005.200368 Eh
Sum of electronic and thermal Enthalpies -2005.199424 Eh
Sum of electronic and thermal Free Energies -2005.298917 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8391 19.3257 5.9998 20.3190

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1808 -217.0327 -247.0299 8.2142 -3.8963 25.6644

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