GENERAL INFO

Title: /Figure1 Dioxane-NaFe-HMDS3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314646
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C22H62FeN3O2Si6Na
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: -3213.19342972 Eh

Spin

S^2

S**2 before annihilation = 6.0114

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3319 0.5638 0.3706 7.3629

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.0509 -281.7203 -274.4888 -1.1776 -1.3813 -1.7787

JOB |

Energies

Energy Value Units
SCF Done: -3213.19342972 Eh
Zero-point correction 0.825878 Eh
Thermal correction to Energy 0.884227 Eh
Thermal correction to Enthalpy 0.885172 Eh
Thermal correction to Gibbs Free Energy 0.734813 Eh
Sum of electronic and zero-point Energies -3212.367552 Eh
Sum of electronic and thermal Energies -3212.309202 Eh
Sum of electronic and thermal Enthalpies -3212.308258 Eh
Sum of electronic and thermal Free Energies -3212.458617 Eh

Spin

S^2

S**2 before annihilation = 6.0114

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3319 0.5638 0.3706 7.3629

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.0509 -281.7203 -274.4888 -1.1776 -1.3813 -1.7787

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