GENERAL INFO

Title: /4Fe/E_o_h2o_iv tpssh-Fe-21-O4-LSb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194525
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C16H24FeN4O2
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 3

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: -1116.88009582 Eh

Spin

S^2

S**2 before annihilation = 2.0265

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7483 -3.8523 5.1499 6.6647

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7233 -100.0066 -113.6972 4.5675 4.1427 10.5184

JOB |

Energies

Energy Value Units
SCF Done: -1116.88009582 Eh
Zero-point correction 0.400687 Eh
Thermal correction to Energy 0.422103 Eh
Thermal correction to Enthalpy 0.423047 Eh
Thermal correction to Gibbs Free Energy 0.352184 Eh
Sum of electronic and zero-point Energies -1116.479409 Eh
Sum of electronic and thermal Energies -1116.457993 Eh
Sum of electronic and thermal Enthalpies -1116.457048 Eh
Sum of electronic and thermal Free Energies -1116.527912 Eh

Spin

S^2

S**2 before annihilation = 2.0265

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7483 -3.8523 5.1499 6.6647

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7233 -100.0066 -113.6972 4.5675 4.1427 10.5184

Report data Creative Commons License
This HTML file Creative Commons License