GENERAL INFO

Title: NaFe-3HMDS-I3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197641
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: -3633.80595342 Eh

Spin

S^2

S**2 before annihilation = 6.0112

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8536 2.4526 -1.3385 7.4013

Quadrupole moment

XX YY ZZ XY XZ YZ
-305.0436 -305.5702 -299.6365 -6.3972 7.6843 -0.2810

JOB |

Energies

Energy Value Units
SCF Done: -3633.80595342 Eh
Zero-point correction 0.761778 Eh
Thermal correction to Energy 0.823927 Eh
Thermal correction to Enthalpy 0.824871 Eh
Thermal correction to Gibbs Free Energy 0.666188 Eh
Sum of electronic and zero-point Energies -3633.044175 Eh
Sum of electronic and thermal Energies -3632.982027 Eh
Sum of electronic and thermal Enthalpies -3632.981083 Eh
Sum of electronic and thermal Free Energies -3633.139765 Eh

Spin

S^2

S**2 before annihilation = 6.0112

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8536 2.4526 -1.3385 7.4013

Quadrupole moment

XX YY ZZ XY XZ YZ
-305.0436 -305.5702 -299.6365 -6.3972 7.6843 -0.2810

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