GENERAL INFO

Title: /Figure6 THF-Fe-HMDS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314640
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: -2102.38399413 Eh

Spin

S^2

S**2 before annihilation = 6.0118

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0056 5.3076 0.0507 5.3079

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.9101 -174.6364 -193.0731 0.0049 -0.6357 0.1350

JOB |

Energies

Energy Value Units
SCF Done: -2102.38399413 Eh
Zero-point correction 0.582185 Eh
Thermal correction to Energy 0.622709 Eh
Thermal correction to Enthalpy 0.623653 Eh
Thermal correction to Gibbs Free Energy 0.506458 Eh
Sum of electronic and zero-point Energies -2101.801809 Eh
Sum of electronic and thermal Energies -2101.761286 Eh
Sum of electronic and thermal Enthalpies -2101.760341 Eh
Sum of electronic and thermal Free Energies -2101.877537 Eh

Spin

S^2

S**2 before annihilation = 6.0118

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0056 5.3076 0.0507 5.3079

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.9101 -174.6364 -193.0731 0.0049 -0.6357 0.1350

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