GENERAL INFO

Title: NaFe-1TMP_TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197616
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: -2712.22294793 Eh

Spin

S^2

S**2 before annihilation = 6.0121

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9417 3.5218 0.4904 3.6784

Quadrupole moment

XX YY ZZ XY XZ YZ
-293.1698 -264.1207 -269.8746 -1.0120 -3.7138 0.9942

JOB |

Energies

Energy Value Units
SCF Done: -2712.22294793 Eh
Zero-point correction 0.853089 Eh
Thermal correction to Energy 0.907893 Eh
Thermal correction to Enthalpy 0.908837 Eh
Thermal correction to Gibbs Free Energy 0.764094 Eh
Sum of electronic and zero-point Energies -2711.369859 Eh
Sum of electronic and thermal Energies -2711.315055 Eh
Sum of electronic and thermal Enthalpies -2711.314111 Eh
Sum of electronic and thermal Free Energies -2711.458854 Eh

Spin

S^2

S**2 before annihilation = 6.0121

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9417 3.5218 0.4904 3.6784

Quadrupole moment

XX YY ZZ XY XZ YZ
-293.1698 -264.1207 -269.8746 -1.0120 -3.7138 0.9942

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