GENERAL INFO

Title: NaFe-2TMP-partial-diss_TS14
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197597
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: -2247.38158979 Eh

Spin

S^2

S**2 before annihilation = 6.0109

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8749 -5.3787 2.0463 5.8209

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.5125 -277.8162 -258.1676 6.0324 7.2455 2.7980

JOB |

Energies

Energy Value Units
SCF Done: -2247.38158979 Eh
Zero-point correction 0.882277 Eh
Thermal correction to Energy 0.932208 Eh
Thermal correction to Enthalpy 0.933153 Eh
Thermal correction to Gibbs Free Energy 0.799888 Eh
Sum of electronic and zero-point Energies -2246.499313 Eh
Sum of electronic and thermal Energies -2246.449381 Eh
Sum of electronic and thermal Enthalpies -2246.448437 Eh
Sum of electronic and thermal Free Energies -2246.581701 Eh

Spin

S^2

S**2 before annihilation = 6.0109

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8749 -5.3787 2.0463 5.8209

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.5125 -277.8162 -258.1676 6.0324 7.2455 2.7980

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