GENERAL INFO

Title: //tpssh_molsimps Fe_31a_24//tpssh_molsimps/Fe_31a_24 OH//tpssh_molsimps/Fe_31a_24/OH HS//tpssh_molsimps/Fe_31a_24/OH/HS back Fe_31a_24_OH_HS-b_3e-1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197076
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C21H18FeN4O3
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: 1 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: -1379.25803927 Eh

Spin

S^2

S**2 before annihilation = 8.7586

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0717 15.7028 10.1321 18.7186

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7671 -156.6617 -157.6982 -6.4566 -3.8661 -13.5443

JOB |

Energies

Energy Value Units
SCF Done: -1379.25803927 Eh
Zero-point correction 0.356798 Eh
Thermal correction to Energy 0.383213 Eh
Thermal correction to Enthalpy 0.384157 Eh
Thermal correction to Gibbs Free Energy 0.296199 Eh
Sum of electronic and zero-point Energies -1378.901241 Eh
Sum of electronic and thermal Energies -1378.874826 Eh
Sum of electronic and thermal Enthalpies -1378.873882 Eh
Sum of electronic and thermal Free Energies -1378.961840 Eh

Spin

S^2

S**2 before annihilation = 8.7586

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0717 15.7029 10.1321 18.7187

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7672 -156.6619 -157.6982 -6.4566 -3.8661 -13.5444

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