GENERAL INFO

Title: NaFe-no-Donor_TS3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197666
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: -3633.76517866 Eh

Spin

S^2

S**2 before annihilation = 6.0103

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2389 0.7186 -0.5309 12.2715

Quadrupole moment

XX YY ZZ XY XZ YZ
-322.0995 -302.9489 -287.0072 3.8054 -19.5301 -2.0444

JOB |

Energies

Energy Value Units
SCF Done: -3633.76517866 Eh
Zero-point correction 0.759034 Eh
Thermal correction to Energy 0.819625 Eh
Thermal correction to Enthalpy 0.820569 Eh
Thermal correction to Gibbs Free Energy 0.666829 Eh
Sum of electronic and zero-point Energies -3633.006144 Eh
Sum of electronic and thermal Energies -3632.945554 Eh
Sum of electronic and thermal Enthalpies -3632.944610 Eh
Sum of electronic and thermal Free Energies -3633.098350 Eh

Spin

S^2

S**2 before annihilation = 6.0103

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2389 0.7186 -0.5309 12.2715

Quadrupole moment

XX YY ZZ XY XZ YZ
-322.0995 -302.9489 -287.0072 3.8054 -19.5301 -2.0444

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