GENERAL INFO

Title: NaFe-2TMP-partial-diss_TS10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197602
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: -2247.40289453 Eh

Spin

S^2

S**2 before annihilation = 6.0135

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9239 2.9725 1.9094 6.0602

Quadrupole moment

XX YY ZZ XY XZ YZ
-297.5846 -257.0755 -257.9025 -15.2524 -1.4328 0.1474

JOB |

Energies

Energy Value Units
SCF Done: -2247.40289453 Eh
Zero-point correction 0.882900 Eh
Thermal correction to Energy 0.932792 Eh
Thermal correction to Enthalpy 0.933736 Eh
Thermal correction to Gibbs Free Energy 0.800443 Eh
Sum of electronic and zero-point Energies -2246.519995 Eh
Sum of electronic and thermal Energies -2246.470102 Eh
Sum of electronic and thermal Enthalpies -2246.469158 Eh
Sum of electronic and thermal Free Energies -2246.602451 Eh

Spin

S^2

S**2 before annihilation = 6.0135

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9239 2.9725 1.9094 6.0602

Quadrupole moment

XX YY ZZ XY XZ YZ
-297.5846 -257.0755 -257.9025 -15.2524 -1.4328 0.1474

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