GENERAL INFO

Title: NaFe-Toluene_TS4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197656
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C31H63F5FeN3Si6Na
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: -3905.27075864 Eh

Spin

S^2

S**2 before annihilation = 6.0098

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1061 4.1348 3.5132 6.8044

Quadrupole moment

XX YY ZZ XY XZ YZ
-357.4748 -339.6344 -341.5663 15.9508 6.2001 -1.4605

JOB |

Energies

Energy Value Units
SCF Done: -3905.27075864 Eh
Zero-point correction 0.892321 Eh
Thermal correction to Energy 0.960242 Eh
Thermal correction to Enthalpy 0.961186 Eh
Thermal correction to Gibbs Free Energy 0.792431 Eh
Sum of electronic and zero-point Energies -3904.378437 Eh
Sum of electronic and thermal Energies -3904.310517 Eh
Sum of electronic and thermal Enthalpies -3904.309573 Eh
Sum of electronic and thermal Free Energies -3904.478328 Eh

Spin

S^2

S**2 before annihilation = 6.0098

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1061 4.1348 3.5132 6.8044

Quadrupole moment

XX YY ZZ XY XZ YZ
-357.4748 -339.6344 -341.5663 15.9508 6.2001 -1.4605

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