GENERAL INFO

Title: NaFe-2TMP-partial-diss_TS5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197606
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: -2247.41537677 Eh

Spin

S^2

S**2 before annihilation = 6.0119

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8774 6.5994 -0.3173 8.8429

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.7773 -255.2450 -267.9715 6.9264 -9.2695 -7.3771

JOB |

Energies

Energy Value Units
SCF Done: -2247.41537677 Eh
Zero-point correction 0.882564 Eh
Thermal correction to Energy 0.932916 Eh
Thermal correction to Enthalpy 0.933861 Eh
Thermal correction to Gibbs Free Energy 0.800101 Eh
Sum of electronic and zero-point Energies -2246.532812 Eh
Sum of electronic and thermal Energies -2246.482460 Eh
Sum of electronic and thermal Enthalpies -2246.481516 Eh
Sum of electronic and thermal Free Energies -2246.615276 Eh

Spin

S^2

S**2 before annihilation = 6.0119

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8774 6.5994 -0.3173 8.8429

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.7773 -255.2450 -267.9715 6.9264 -9.2695 -7.3771

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