GENERAL INFO

Title: NaFe-brTMP-tTMP-no-Donor
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197591
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C24H54FeN3Si2Na
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: -1975.99298756 Eh

Spin

S^2

S**2 before annihilation = 6.0102

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7098 -5.2043 -0.3745 5.2658

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.4752 -215.8688 -223.9887 1.8119 -0.7277 1.0308

JOB |

Energies

Energy Value Units
SCF Done: -1975.99298756 Eh
Zero-point correction 0.757417 Eh
Thermal correction to Energy 0.799869 Eh
Thermal correction to Enthalpy 0.800813 Eh
Thermal correction to Gibbs Free Energy 0.687599 Eh
Sum of electronic and zero-point Energies -1975.235571 Eh
Sum of electronic and thermal Energies -1975.193119 Eh
Sum of electronic and thermal Enthalpies -1975.192175 Eh
Sum of electronic and thermal Free Energies -1975.305389 Eh

Spin

S^2

S**2 before annihilation = 6.0102

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7098 -5.2043 -0.3745 5.2658

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.4752 -215.8688 -223.9887 1.8119 -0.7277 1.0308

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