GENERAL INFO

Title: NaFe-1TMP-partial-diss_TS3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197612
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C28H62FeN3Si4Na
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: -2712.19370946 Eh

Spin

S^2

S**2 before annihilation = 6.0649

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6128 0.6477 1.6151 10.7545

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.2704 -276.1625 -274.2621 8.1354 1.0637 -1.6662

JOB |

Energies

Energy Value Units
SCF Done: -2712.19370946 Eh
Zero-point correction 0.852526 Eh
Thermal correction to Energy 0.908007 Eh
Thermal correction to Enthalpy 0.908951 Eh
Thermal correction to Gibbs Free Energy 0.760687 Eh
Sum of electronic and zero-point Energies -2711.341183 Eh
Sum of electronic and thermal Energies -2711.285703 Eh
Sum of electronic and thermal Enthalpies -2711.284758 Eh
Sum of electronic and thermal Free Energies -2711.433022 Eh

Spin

S^2

S**2 before annihilation = 6.0649

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6128 0.6477 1.6151 10.7545

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.2704 -276.1625 -274.2621 8.1354 1.0637 -1.6662

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