GENERAL INFO

Title: //tpssh_molsimps Fe_3a1_6_//tpssh_molsimps/Fe_3a1_6_ OH//tpssh_molsimps/Fe_3a1_6_/OH LS Fe_3a1_6_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197092
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C25H22FeN5O
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: 2 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: -1438.25795951 Eh

Spin

S^2

S**2 before annihilation = 0.7877

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5535 -2.0262 5.6626 6.0396

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6677 -108.4991 -129.4561 -12.8025 1.1908 4.9994

JOB |

Energies

Energy Value Units
SCF Done: -1438.25795951 Eh
Zero-point correction 0.428909 Eh
Thermal correction to Energy 0.455224 Eh
Thermal correction to Enthalpy 0.456168 Eh
Thermal correction to Gibbs Free Energy 0.371989 Eh
Sum of electronic and zero-point Energies -1437.829050 Eh
Sum of electronic and thermal Energies -1437.802735 Eh
Sum of electronic and thermal Enthalpies -1437.801791 Eh
Sum of electronic and thermal Free Energies -1437.885970 Eh

Spin

S^2

S**2 before annihilation = 0.7877

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5535 -2.0262 5.6626 6.0396

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6677 -108.4991 -129.4561 -12.8025 1.1908 4.9994

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