GENERAL INFO

Title: NaFe-2TMP_TS3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197581
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: -2247.43074603 Eh

Spin

S^2

S**2 before annihilation = 6.0117

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8160 2.5069 1.9713 3.2919

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.1436 -260.5104 -259.0381 -3.7602 4.9471 3.6187

JOB |

Energies

Energy Value Units
SCF Done: -2247.43074603 Eh
Zero-point correction 0.887373 Eh
Thermal correction to Energy 0.935905 Eh
Thermal correction to Enthalpy 0.936849 Eh
Thermal correction to Gibbs Free Energy 0.809329 Eh
Sum of electronic and zero-point Energies -2246.543373 Eh
Sum of electronic and thermal Energies -2246.494841 Eh
Sum of electronic and thermal Enthalpies -2246.493897 Eh
Sum of electronic and thermal Free Energies -2246.621417 Eh

Spin

S^2

S**2 before annihilation = 6.0117

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8160 2.5069 1.9713 3.2919

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.1436 -260.5104 -259.0381 -3.7602 4.9471 3.6187

Report data Creative Commons License
This HTML file Creative Commons License