GENERAL INFO

Title: /1Fe/E_o_h2o_V 1Fe_o_h2o-V
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194417
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C14H26FeN4O2
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: 3 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: -1041.61491529 Eh

Spin

S^2

S**2 before annihilation = 3.8464

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6322 -2.3368 2.1219 4.1099

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7242 -69.5342 -94.2643 -2.2888 0.8583 13.1286

JOB |

Energies

Energy Value Units
SCF Done: -1041.61491529 Eh
Zero-point correction 0.416361 Eh
Thermal correction to Energy 0.435674 Eh
Thermal correction to Enthalpy 0.436618 Eh
Thermal correction to Gibbs Free Energy 0.371553 Eh
Sum of electronic and zero-point Energies -1041.198554 Eh
Sum of electronic and thermal Energies -1041.179242 Eh
Sum of electronic and thermal Enthalpies -1041.178298 Eh
Sum of electronic and thermal Free Energies -1041.243362 Eh

Spin

S^2

S**2 before annihilation = 3.8464

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6322 -2.3368 2.1219 4.1099

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7242 -69.5342 -94.2643 -2.2888 0.8583 13.1286

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