GENERAL INFO

Title: Fe-13-2VAC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193607
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C 17 H 14 Cl 2 F 2 Fe 1 N 4 O 4
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: -1 4

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: -2420.02127808 Eh

Spin

S^2

S**2 before annihilation = 3.8019

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5264 -0.0006 -1.5030 6.6973

Quadrupole moment

XX YY ZZ XY XZ YZ
-311.5760 -241.9308 -193.4246 -0.0078 -0.4522 -0.0116

JOB |

Energies

Energy Value Units
SCF Done: -2420.02127808 Eh
Zero-point correction 0.299477 Eh
Thermal correction to Energy 0.327706 Eh
Thermal correction to Enthalpy 0.328650 Eh
Thermal correction to Gibbs Free Energy 0.240332 Eh
Sum of electronic and zero-point Energies -2419.721801 Eh
Sum of electronic and thermal Energies -2419.693572 Eh
Sum of electronic and thermal Enthalpies -2419.692628 Eh
Sum of electronic and thermal Free Energies -2419.780946 Eh

Spin

S^2

S**2 before annihilation = 3.8019

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5264 -0.0006 -1.5030 6.6973

Quadrupole moment

XX YY ZZ XY XZ YZ
-311.5760 -241.9308 -193.4246 -0.0078 -0.4522 -0.0116

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