GENERAL INFO

Title: NaFe-no-Donor_TS7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197662
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: -3633.76113362 Eh

Spin

S^2

S**2 before annihilation = 6.0111

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0419 1.5813 3.8848 4.1945

Quadrupole moment

XX YY ZZ XY XZ YZ
-331.0033 -291.2278 -301.0632 -0.5577 4.2252 -1.0014

JOB |

Energies

Energy Value Units
SCF Done: -3633.76113362 Eh
Zero-point correction 0.761222 Eh
Thermal correction to Energy 0.821293 Eh
Thermal correction to Enthalpy 0.822238 Eh
Thermal correction to Gibbs Free Energy 0.671433 Eh
Sum of electronic and zero-point Energies -3632.999912 Eh
Sum of electronic and thermal Energies -3632.939840 Eh
Sum of electronic and thermal Enthalpies -3632.938896 Eh
Sum of electronic and thermal Free Energies -3633.089701 Eh

Spin

S^2

S**2 before annihilation = 6.0111

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0419 1.5813 3.8848 4.1945

Quadrupole moment

XX YY ZZ XY XZ YZ
-331.0033 -291.2278 -301.0632 -0.5577 4.2252 -1.0014

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