GENERAL INFO

Title: //ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Fe_32a_35//ht_paper_misc/mult_test_molsimps/Fe_32a_35 VAC//ht_paper_misc/mult_test_molsimps/Fe_32a_35/VAC HS//ht_paper_misc/mult_test_molsimps/Fe_32a_35/VAC/HS forw Fe_32a_35_VAC_HS-f_3e-1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195514
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C15H9FeN5O4
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 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: -1275.34960964 Eh

Spin

S^2

S**2 before annihilation = 6.0121

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3663 0.7421 -0.9808 6.4840

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6217 -142.5184 -182.7493 28.2878 -9.1024 -55.2411

JOB |

Energies

Energy Value Units
SCF Done: -1275.34960964 Eh
Zero-point correction 0.231109 Eh
Thermal correction to Energy 0.251658 Eh
Thermal correction to Enthalpy 0.252602 Eh
Thermal correction to Gibbs Free Energy 0.178300 Eh
Sum of electronic and zero-point Energies -1275.118501 Eh
Sum of electronic and thermal Energies -1275.097951 Eh
Sum of electronic and thermal Enthalpies -1275.097007 Eh
Sum of electronic and thermal Free Energies -1275.171309 Eh

Spin

S^2

S**2 before annihilation = 6.0121

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3663 0.7421 -0.9808 6.4840

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6217 -142.5184 -182.7493 28.2878 -9.1023 -55.2411

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