GENERAL INFO

Title: //tpssh_molsimps Co_31a_18//tpssh_molsimps/Co_31a_18 oxo//tpssh_molsimps/Co_31a_18/oxo LS Co_31a_18_O_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197065
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C24H18CoN4O4
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 2

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: -1590.54984204 Eh

Spin

S^2

S**2 before annihilation = 0.7577

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4905 12.9702 10.0072 16.4497

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8608 -214.0231 -179.8091 19.1840 0.0612 -3.2079

JOB |

Energies

Energy Value Units
SCF Done: -1590.54984204 Eh
Zero-point correction 0.382123 Eh
Thermal correction to Energy 0.408979 Eh
Thermal correction to Enthalpy 0.409923 Eh
Thermal correction to Gibbs Free Energy 0.324736 Eh
Sum of electronic and zero-point Energies -1590.167719 Eh
Sum of electronic and thermal Energies -1590.140863 Eh
Sum of electronic and thermal Enthalpies -1590.139919 Eh
Sum of electronic and thermal Free Energies -1590.225107 Eh

Spin

S^2

S**2 before annihilation = 0.7577

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4905 12.9702 10.0072 16.4497

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8608 -214.0230 -179.8091 19.1840 0.0612 -3.2079

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