GENERAL INFO

Title: //tpssh_molsimps Co_3a1_12//tpssh_molsimps/Co_3a1_12 OOH//tpssh_molsimps/Co_3a1_12/OOH LS Co_3a1_12_OOH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197086
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C23H19CoN4O4
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: -1552.96765810 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1250 3.9322 -9.2914 10.8999

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7056 -160.7220 -178.2446 30.1780 2.4878 -0.1528

JOB |

Energies

Energy Value Units
SCF Done: -1552.96765810 Eh
Zero-point correction 0.385881 Eh
Thermal correction to Energy 0.413064 Eh
Thermal correction to Enthalpy 0.414008 Eh
Thermal correction to Gibbs Free Energy 0.328694 Eh
Sum of electronic and zero-point Energies -1552.581777 Eh
Sum of electronic and thermal Energies -1552.554594 Eh
Sum of electronic and thermal Enthalpies -1552.553650 Eh
Sum of electronic and thermal Free Energies -1552.638964 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1250 3.9322 -9.2914 10.8999

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7055 -160.7220 -178.2446 30.1780 2.4878 -0.1528

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