GENERAL INFO

Title: NaFe-3HMDS-I5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197639
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: -3633.77786825 Eh

Spin

S^2

S**2 before annihilation = 6.0110

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9776 -8.2907 -0.6386 8.8322

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.0940 -312.3316 -301.6603 20.5928 6.2581 -3.1866

JOB |

Energies

Energy Value Units
SCF Done: -3633.77786825 Eh
Zero-point correction 0.757704 Eh
Thermal correction to Energy 0.822096 Eh
Thermal correction to Enthalpy 0.823040 Eh
Thermal correction to Gibbs Free Energy 0.654222 Eh
Sum of electronic and zero-point Energies -3633.020164 Eh
Sum of electronic and thermal Energies -3632.955773 Eh
Sum of electronic and thermal Enthalpies -3632.954828 Eh
Sum of electronic and thermal Free Energies -3633.123646 Eh

Spin

S^2

S**2 before annihilation = 6.0110

IR spectrum

Selected frequency :

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9776 -8.2907 -0.6386 8.8322

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.0940 -312.3316 -301.6603 20.5928 6.2581 -3.1866

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