GENERAL INFO

Title: Fe-anisole-TMP-HMDS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197567
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C22H44FeN2OSi2
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: -1751.86602443 Eh

Spin

S^2

S**2 before annihilation = 6.0112

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5807 2.1871 -1.1844 3.5842

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.4791 -198.0373 -192.4954 4.9398 1.2484 -6.6351

JOB |

Energies

Energy Value Units
SCF Done: -1751.86602443 Eh
Zero-point correction 0.630639 Eh
Thermal correction to Energy 0.668247 Eh
Thermal correction to Enthalpy 0.669192 Eh
Thermal correction to Gibbs Free Energy 0.561085 Eh
Sum of electronic and zero-point Energies -1751.235385 Eh
Sum of electronic and thermal Energies -1751.197777 Eh
Sum of electronic and thermal Enthalpies -1751.196833 Eh
Sum of electronic and thermal Free Energies -1751.304940 Eh

Spin

S^2

S**2 before annihilation = 6.0112

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5807 2.1871 -1.1844 3.5842

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.4791 -198.0373 -192.4954 4.9398 1.2484 -6.6351

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