GENERAL INFO

Title: NaFe-no-Donor_TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197667
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C24H55F5FeN3Si6Na
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: -3633.76086782 Eh

Spin

S^2

S**2 before annihilation = 6.0103

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8112 -6.4999 -0.2110 7.5378

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.9587 -308.6292 -295.7573 3.6120 3.1234 3.1420

JOB |

Energies

Energy Value Units
SCF Done: -3633.76086782 Eh
Zero-point correction 0.753538 Eh
Thermal correction to Energy 0.816806 Eh
Thermal correction to Enthalpy 0.817750 Eh
Thermal correction to Gibbs Free Energy 0.655667 Eh
Sum of electronic and zero-point Energies -3633.007330 Eh
Sum of electronic and thermal Energies -3632.944062 Eh
Sum of electronic and thermal Enthalpies -3632.943118 Eh
Sum of electronic and thermal Free Energies -3633.105200 Eh

Spin

S^2

S**2 before annihilation = 6.0103

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8112 -6.4999 -0.2110 7.5378

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.9587 -308.6292 -295.7573 3.6120 3.1234 3.1420

Report data Creative Commons License
This HTML file Creative Commons License