GENERAL INFO

Title: /Figure1 TMEDA-NaFe-HMDS3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314643
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C24H70FeN5Si6Na
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: -3253.28816606 Eh

Spin

S^2

S**2 before annihilation = 6.0115

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8977 0.2342 -0.0683 10.9004

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.6702 -301.6133 -290.6765 -0.1527 1.0978 1.8187

JOB |

Energies

Energy Value Units
SCF Done: -3253.28816606 Eh
Zero-point correction 0.929529 Eh
Thermal correction to Energy 0.992104 Eh
Thermal correction to Enthalpy 0.993048 Eh
Thermal correction to Gibbs Free Energy 0.836533 Eh
Sum of electronic and zero-point Energies -3252.358637 Eh
Sum of electronic and thermal Energies -3252.296062 Eh
Sum of electronic and thermal Enthalpies -3252.295118 Eh
Sum of electronic and thermal Free Energies -3252.451633 Eh

Spin

S^2

S**2 before annihilation = 6.0115

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8977 0.2342 -0.0683 10.9004

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.6702 -301.6133 -290.6765 -0.1527 1.0978 1.8187

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