GENERAL INFO

Title: //ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Fe_3a1_1_//ht_paper_misc/mult_test_molsimps/Fe_3a1_1_ VAC//ht_paper_misc/mult_test_molsimps/Fe_3a1_1_/VAC HS Fe_3a1_1_VAC_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195544
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C31H23FeN7
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 5

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: -1701.77951298 Eh

Spin

S^2

S**2 before annihilation = 6.0178

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3705 6.5806 1.0000 6.6665

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1047 -136.2208 -147.3355 -0.4146 -5.6543 -1.9252

JOB |

Energies

Energy Value Units
SCF Done: -1701.77951298 Eh
Zero-point correction 0.479524 Eh
Thermal correction to Energy 0.511116 Eh
Thermal correction to Enthalpy 0.512061 Eh
Thermal correction to Gibbs Free Energy 0.410978 Eh
Sum of electronic and zero-point Energies -1701.299989 Eh
Sum of electronic and thermal Energies -1701.268397 Eh
Sum of electronic and thermal Enthalpies -1701.267452 Eh
Sum of electronic and thermal Free Energies -1701.368535 Eh

Spin

S^2

S**2 before annihilation = 6.0178

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3705 6.5806 1.0000 6.6665

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1047 -136.2208 -147.3355 -0.4146 -5.6543 -1.9252

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