GENERAL INFO

Title: NaFe-2TMP_TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197582
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: -2247.42608304 Eh

Spin

S^2

S**2 before annihilation = 6.0128

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9817 -2.7088 -0.2125 5.6745

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.2788 -254.7866 -268.8361 4.1130 -1.8944 -7.2049

JOB |

Energies

Energy Value Units
SCF Done: -2247.42608304 Eh
Zero-point correction 0.883482 Eh
Thermal correction to Energy 0.933322 Eh
Thermal correction to Enthalpy 0.934266 Eh
Thermal correction to Gibbs Free Energy 0.801841 Eh
Sum of electronic and zero-point Energies -2246.542601 Eh
Sum of electronic and thermal Energies -2246.492761 Eh
Sum of electronic and thermal Enthalpies -2246.491817 Eh
Sum of electronic and thermal Free Energies -2246.624242 Eh

Spin

S^2

S**2 before annihilation = 6.0128

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9817 -2.7088 -0.2125 5.6745

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.2788 -254.7866 -268.8361 4.1130 -1.8944 -7.2049

Report data Creative Commons License
This HTML file Creative Commons License