GENERAL INFO

Title: NaFe-3HMDS-I4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197640
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C24H55F5FeN3Si6Na
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: -3633.77404847 Eh

Spin

S^2

S**2 before annihilation = 6.0105

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9229 -2.4524 2.5906 5.3023

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.8653 -305.7044 -304.0979 -4.7232 -6.1048 -4.7928

JOB |

Energies

Energy Value Units
SCF Done: -3633.77404847 Eh
Zero-point correction 0.757987 Eh
Thermal correction to Energy 0.821852 Eh
Thermal correction to Enthalpy 0.822796 Eh
Thermal correction to Gibbs Free Energy 0.657488 Eh
Sum of electronic and zero-point Energies -3633.016062 Eh
Sum of electronic and thermal Energies -3632.952196 Eh
Sum of electronic and thermal Enthalpies -3632.951252 Eh
Sum of electronic and thermal Free Energies -3633.116561 Eh

Spin

S^2

S**2 before annihilation = 6.0105

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9229 -2.4524 2.5906 5.3023

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.8653 -305.7044 -304.0979 -4.7232 -6.1048 -4.7928

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