GENERAL INFO

Title: //tpssh_molsimps Co_31a_18//tpssh_molsimps/Co_31a_18 oxo//tpssh_molsimps/Co_31a_18/oxo HS Co_31a_18_O_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197064
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 6

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: -1590.53353536 Eh

Spin

S^2

S**2 before annihilation = 8.7915

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5514 22.0012 12.5500 25.5767

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1463 -192.2352 -195.8643 17.5309 -1.8719 -12.2990

JOB |

Energies

Energy Value Units
SCF Done: -1590.53353536 Eh
Zero-point correction 0.377997 Eh
Thermal correction to Energy 0.406961 Eh
Thermal correction to Enthalpy 0.407905 Eh
Thermal correction to Gibbs Free Energy 0.313813 Eh
Sum of electronic and zero-point Energies -1590.155538 Eh
Sum of electronic and thermal Energies -1590.126574 Eh
Sum of electronic and thermal Enthalpies -1590.125630 Eh
Sum of electronic and thermal Free Energies -1590.219723 Eh

Spin

S^2

S**2 before annihilation = 8.7915

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5514 22.0012 12.5500 25.5767

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1463 -192.2353 -195.8643 17.5309 -1.8719 -12.2990

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