GENERAL INFO

Title: NaFe-2TMP-partial-diss_TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197610
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: -2247.43850674 Eh

Spin

S^2

S**2 before annihilation = 6.0122

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2983 3.2713 -3.0264 5.0142

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.9055 -263.5971 -268.3456 7.5619 -10.9113 -1.2235

JOB |

Energies

Energy Value Units
SCF Done: -2247.43850674 Eh
Zero-point correction 0.882907 Eh
Thermal correction to Energy 0.933120 Eh
Thermal correction to Enthalpy 0.934064 Eh
Thermal correction to Gibbs Free Energy 0.800096 Eh
Sum of electronic and zero-point Energies -2246.555600 Eh
Sum of electronic and thermal Energies -2246.505387 Eh
Sum of electronic and thermal Enthalpies -2246.504443 Eh
Sum of electronic and thermal Free Energies -2246.638411 Eh

Spin

S^2

S**2 before annihilation = 6.0122

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2983 3.2713 -3.0264 5.0142

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.9055 -263.5971 -268.3456 7.5619 -10.9113 -1.2235

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