GENERAL INFO

Title: NaFe-anisole-0TMP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197575
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C25H62FeN3OSi6Na
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: -3252.27615404 Eh

Spin

S^2

S**2 before annihilation = 6.0113

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6064 1.2084 0.8336 9.7180

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.5849 -290.7690 -283.0434 0.4613 -1.5320 1.5181

JOB |

Energies

Energy Value Units
SCF Done: -3252.27615404 Eh
Zero-point correction 0.836291 Eh
Thermal correction to Energy 0.896500 Eh
Thermal correction to Enthalpy 0.897444 Eh
Thermal correction to Gibbs Free Energy 0.744930 Eh
Sum of electronic and zero-point Energies -3251.439863 Eh
Sum of electronic and thermal Energies -3251.379654 Eh
Sum of electronic and thermal Enthalpies -3251.378710 Eh
Sum of electronic and thermal Free Energies -3251.531224 Eh

Spin

S^2

S**2 before annihilation = 6.0113

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6064 1.2083 0.8336 9.7180

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.5849 -290.7690 -283.0434 0.4613 -1.5320 1.5181

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