GENERAL INFO

Title: /Figure6 Fe-HMDS2-NITHF
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314642
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C16H44FeN2OSi4
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: -2102.36298265 Eh

Spin

S^2

S**2 before annihilation = 6.0112

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3021 -1.3919 0.1384 1.9110

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6695 -191.5921 -189.3323 9.2189 -0.9520 1.0026

JOB |

Energies

Energy Value Units
SCF Done: -2102.36298265 Eh
Zero-point correction 0.581244 Eh
Thermal correction to Energy 0.623377 Eh
Thermal correction to Enthalpy 0.624321 Eh
Thermal correction to Gibbs Free Energy 0.500178 Eh
Sum of electronic and zero-point Energies -2101.781739 Eh
Sum of electronic and thermal Energies -2101.739606 Eh
Sum of electronic and thermal Enthalpies -2101.738662 Eh
Sum of electronic and thermal Free Energies -2101.862805 Eh

Spin

S^2

S**2 before annihilation = 6.0112

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3021 -1.3919 0.1384 1.9110

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6695 -191.5921 -189.3323 9.2189 -0.9520 1.0026

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