GENERAL INFO

Title: NaFe-anisole-tTMP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197574
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C28H62FeN3OSi4Na
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: -2787.48246226 Eh

Spin

S^2

S**2 before annihilation = 6.0114

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6867 0.5489 1.2310 7.8040

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.8556 -286.6438 -271.7375 -4.3896 2.0487 -1.4062

JOB |

Energies

Energy Value Units
SCF Done: -2787.48246226 Eh
Zero-point correction 0.866697 Eh
Thermal correction to Energy 0.921693 Eh
Thermal correction to Enthalpy 0.922637 Eh
Thermal correction to Gibbs Free Energy 0.781936 Eh
Sum of electronic and zero-point Energies -2786.615765 Eh
Sum of electronic and thermal Energies -2786.560770 Eh
Sum of electronic and thermal Enthalpies -2786.559826 Eh
Sum of electronic and thermal Free Energies -2786.700526 Eh

Spin

S^2

S**2 before annihilation = 6.0114

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6867 0.5489 1.2310 7.8040

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.8556 -286.6438 -271.7375 -4.3896 2.0487 -1.4062

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