GENERAL INFO

Title: NaFe-3HMDS-I7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197637
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C25H44F5FeN2Si4Na
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: -3031.43889499 Eh

Spin

S^2

S**2 before annihilation = 6.0131

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1433 -1.7728 -1.6446 9.4576

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.4375 -277.6543 -260.4909 -12.8760 -3.9616 2.0696

JOB |

Energies

Energy Value Units
SCF Done: -3031.43889499 Eh
Zero-point correction 0.645290 Eh
Thermal correction to Energy 0.699238 Eh
Thermal correction to Enthalpy 0.700183 Eh
Thermal correction to Gibbs Free Energy 0.555337 Eh
Sum of electronic and zero-point Energies -3030.793605 Eh
Sum of electronic and thermal Energies -3030.739657 Eh
Sum of electronic and thermal Enthalpies -3030.738712 Eh
Sum of electronic and thermal Free Energies -3030.883558 Eh

Spin

S^2

S**2 before annihilation = 6.0131

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1433 -1.7729 -1.6446 9.4576

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.4376 -277.6543 -260.4909 -12.8760 -3.9616 2.0696

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