GENERAL INFO

Title: //tpssh_molsimps Fe_3a1_10//tpssh_molsimps/Fe_3a1_10 OH//tpssh_molsimps/Fe_3a1_10/OH LS//tpssh_molsimps/Fe_3a1_10/OH/LS forw Fe_3a1_10_OH_LS-f_3e-1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197221
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 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: -1763.52885828 Eh

Spin

S^2

S**2 before annihilation = 0.9716

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3956 4.5257 5.5212 7.2742

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5204 -187.5068 -227.9124 -2.6991 -4.9446 17.3159

JOB |

Energies

Energy Value Units
SCF Done: -1763.52885828 Eh
Zero-point correction 0.474124 Eh
Thermal correction to Energy 0.505878 Eh
Thermal correction to Enthalpy 0.506822 Eh
Thermal correction to Gibbs Free Energy 0.409764 Eh
Sum of electronic and zero-point Energies -1763.054734 Eh
Sum of electronic and thermal Energies -1763.022981 Eh
Sum of electronic and thermal Enthalpies -1763.022036 Eh
Sum of electronic and thermal Free Energies -1763.119094 Eh

Spin

S^2

S**2 before annihilation = 0.9716

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3956 4.5257 5.5212 7.2742

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5204 -187.5068 -227.9124 -2.6991 -4.9446 17.3159

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