GENERAL INFO

Title: NaFe-2TMP-partial-diss_TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197609
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C31H62FeN3Si2Na
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: -2247.43648615 Eh

Spin

S^2

S**2 before annihilation = 6.0123

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6986 1.9412 -2.3087 5.5835

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.8343 -263.0777 -273.2951 8.0387 -8.9628 -0.0341

JOB |

Energies

Energy Value Units
SCF Done: -2247.43648615 Eh
Zero-point correction 0.883766 Eh
Thermal correction to Energy 0.933593 Eh
Thermal correction to Enthalpy 0.934537 Eh
Thermal correction to Gibbs Free Energy 0.801657 Eh
Sum of electronic and zero-point Energies -2246.552720 Eh
Sum of electronic and thermal Energies -2246.502893 Eh
Sum of electronic and thermal Enthalpies -2246.501949 Eh
Sum of electronic and thermal Free Energies -2246.634829 Eh

Spin

S^2

S**2 before annihilation = 6.0123

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6986 1.9412 -2.3087 5.5835

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.8343 -263.0777 -273.2951 8.0387 -8.9628 -0.0341

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