GENERAL INFO

Title: //tpssh_molsimps Fe_31a_13//tpssh_molsimps/Fe_31a_13 OH//tpssh_molsimps/Fe_31a_13/OH LS Fe_31a_13_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197169
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C30H21FeN6O4
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: -1908.93636220 Eh

Spin

S^2

S**2 before annihilation = 0.8196

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3388 -1.1210 17.8171 18.3721

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8374 -222.6294 -219.1535 -8.7661 12.7749 -25.0471

JOB |

Energies

Energy Value Units
SCF Done: -1908.93636220 Eh
Zero-point correction 0.461189 Eh
Thermal correction to Energy 0.493719 Eh
Thermal correction to Enthalpy 0.494663 Eh
Thermal correction to Gibbs Free Energy 0.395920 Eh
Sum of electronic and zero-point Energies -1908.475173 Eh
Sum of electronic and thermal Energies -1908.442643 Eh
Sum of electronic and thermal Enthalpies -1908.441699 Eh
Sum of electronic and thermal Free Energies -1908.540442 Eh

Spin

S^2

S**2 before annihilation = 0.8196

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3388 -1.1210 17.8171 18.3721

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8374 -222.6294 -219.1535 -8.7661 12.7749 -25.0471

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