GENERAL INFO

Title: NaFe-no-Donor_TS4-sodiation_intermedaite
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197659
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C24H55F5FeN3Si6Na
Calculation type: Geometry optimization Minimum
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: -3633.79055578 Eh

Spin

S^2

S**2 before annihilation = 6.0113

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9979 0.4473 -0.9860 5.1139

Quadrupole moment

XX YY ZZ XY XZ YZ
-350.1544 -287.0378 -296.7757 2.3628 1.2359 2.9231

JOB |

Energies

Energy Value Units
SCF Done: -3633.79055578 Eh
Zero-point correction 0.763282 Eh
Thermal correction to Energy 0.824776 Eh
Thermal correction to Enthalpy 0.825721 Eh
Thermal correction to Gibbs Free Energy 0.670829 Eh
Sum of electronic and zero-point Energies -3633.027273 Eh
Sum of electronic and thermal Energies -3632.965779 Eh
Sum of electronic and thermal Enthalpies -3632.964835 Eh
Sum of electronic and thermal Free Energies -3633.119727 Eh

Spin

S^2

S**2 before annihilation = 6.0113

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9979 0.4473 -0.9860 5.1139

Quadrupole moment

XX YY ZZ XY XZ YZ
-350.1544 -287.0378 -296.7757 2.3628 1.2359 2.9231

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