GENERAL INFO

Title: NaFe-anisole-2brTMP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197570
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C31H62FeN3OSi2Na
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: -2322.67064525 Eh

Spin

S^2

S**2 before annihilation = 6.0096

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7695 2.0293 0.5928 10.9750

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.5035 -267.7023 -266.5779 -0.3203 -3.0220 3.3516

JOB |

Energies

Energy Value Units
SCF Done: -2322.67064525 Eh
Zero-point correction 0.894737 Eh
Thermal correction to Energy 0.945460 Eh
Thermal correction to Enthalpy 0.946405 Eh
Thermal correction to Gibbs Free Energy 0.812389 Eh
Sum of electronic and zero-point Energies -2321.775908 Eh
Sum of electronic and thermal Energies -2321.725185 Eh
Sum of electronic and thermal Enthalpies -2321.724241 Eh
Sum of electronic and thermal Free Energies -2321.858256 Eh

Spin

S^2

S**2 before annihilation = 6.0096

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7695 2.0293 0.5928 10.9750

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.5035 -267.7023 -266.5780 -0.3203 -3.0220 3.3516

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