GENERAL INFO

Title: NaFe-3HMDS-I6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197638
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C18H36F5FeN2Si4Na
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: -2759.92380605 Eh

Spin

S^2

S**2 before annihilation = 6.0128

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1070 -3.8710 4.0517 6.9475

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.0857 -223.5807 -217.3071 -4.2363 0.5184 -2.5052

JOB |

Energies

Energy Value Units
SCF Done: -2759.92380605 Eh
Zero-point correction 0.514672 Eh
Thermal correction to Energy 0.560684 Eh
Thermal correction to Enthalpy 0.561628 Eh
Thermal correction to Gibbs Free Energy 0.434259 Eh
Sum of electronic and zero-point Energies -2759.409135 Eh
Sum of electronic and thermal Energies -2759.363122 Eh
Sum of electronic and thermal Enthalpies -2759.362178 Eh
Sum of electronic and thermal Free Energies -2759.489547 Eh

Spin

S^2

S**2 before annihilation = 6.0128

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1070 -3.8710 4.0517 6.9475

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.0857 -223.5807 -217.3071 -4.2363 0.5184 -2.5052

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