GENERAL INFO

Title: NaFe-no-Donor_TS8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197661
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: -3633.76113350 Eh

Spin

S^2

S**2 before annihilation = 6.0111

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0423 1.5812 3.8853 4.1950

Quadrupole moment

XX YY ZZ XY XZ YZ
-331.0022 -291.2272 -301.0628 -0.5579 4.2256 -0.9978

JOB |

Energies

Energy Value Units
SCF Done: -3633.76113350 Eh
Zero-point correction 0.761190 Eh
Thermal correction to Energy 0.821263 Eh
Thermal correction to Enthalpy 0.822207 Eh
Thermal correction to Gibbs Free Energy 0.671396 Eh
Sum of electronic and zero-point Energies -3632.999944 Eh
Sum of electronic and thermal Energies -3632.939870 Eh
Sum of electronic and thermal Enthalpies -3632.938926 Eh
Sum of electronic and thermal Free Energies -3633.089737 Eh

Spin

S^2

S**2 before annihilation = 6.0111

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0423 1.5812 3.8853 4.1950

Quadrupole moment

XX YY ZZ XY XZ YZ
-331.0022 -291.2272 -301.0628 -0.5579 4.2256 -0.9978

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