GENERAL INFO

Title: //tpssh_molsimps Fe_3a1_10//tpssh_molsimps/Fe_3a1_10 OH//tpssh_molsimps/Fe_3a1_10/OH HS Fe_3a1_10_OH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197220
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C31H23FeN4O3
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: -1763.53866080 Eh

Spin

S^2

S**2 before annihilation = 8.7597

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0896 4.8618 5.0717 7.0262

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0829 -179.8989 -237.1344 -0.4433 0.1701 19.8514

JOB |

Energies

Energy Value Units
SCF Done: -1763.53866080 Eh
Zero-point correction 0.472008 Eh
Thermal correction to Energy 0.504908 Eh
Thermal correction to Enthalpy 0.505852 Eh
Thermal correction to Gibbs Free Energy 0.403538 Eh
Sum of electronic and zero-point Energies -1763.066653 Eh
Sum of electronic and thermal Energies -1763.033753 Eh
Sum of electronic and thermal Enthalpies -1763.032809 Eh
Sum of electronic and thermal Free Energies -1763.135123 Eh

Spin

S^2

S**2 before annihilation = 8.7597

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0896 4.8618 5.0717 7.0262

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0829 -179.8990 -237.1345 -0.4433 0.1701 19.8514

Report data Creative Commons License
This HTML file Creative Commons License