GENERAL INFO

Title: NaFe-1TMP-partial-diss_TS4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197611
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C28H62FeN3Si4Na
Calculation type: Geometry optimization TS
Method(s): UwB97XD - Grimme-D2
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

JOB |

Energies

Energy Value Units
SCF Done: -2712.19238771 Eh

Spin

S^2

S**2 before annihilation = 6.0122

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9303 -4.7786 -0.4869 7.6315

Quadrupole moment

XX YY ZZ XY XZ YZ
-308.9465 -263.8186 -268.0519 -0.3241 3.5240 -1.7707

JOB |

Energies

Energy Value Units
SCF Done: -2712.19238771 Eh
Zero-point correction 0.855625 Eh
Thermal correction to Energy 0.909575 Eh
Thermal correction to Enthalpy 0.910519 Eh
Thermal correction to Gibbs Free Energy 0.770264 Eh
Sum of electronic and zero-point Energies -2711.336763 Eh
Sum of electronic and thermal Energies -2711.282813 Eh
Sum of electronic and thermal Enthalpies -2711.281868 Eh
Sum of electronic and thermal Free Energies -2711.422124 Eh

Spin

S^2

S**2 before annihilation = 6.0122

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9303 -4.7786 -0.4869 7.6315

Quadrupole moment

XX YY ZZ XY XZ YZ
-308.9465 -263.8186 -268.0519 -0.3241 3.5240 -1.7707

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