GENERAL INFO

Title: NaFe-anisole-brTMP-tTMP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197573
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: -2322.68292533 Eh

Spin

S^2

S**2 before annihilation = 6.0110

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7032 2.4230 -0.1805 9.0360

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.2318 -269.7828 -268.2461 -1.3250 2.3512 -0.6277

JOB |

Energies

Energy Value Units
SCF Done: -2322.68292533 Eh
Zero-point correction 0.896022 Eh
Thermal correction to Energy 0.946409 Eh
Thermal correction to Enthalpy 0.947353 Eh
Thermal correction to Gibbs Free Energy 0.815756 Eh
Sum of electronic and zero-point Energies -2321.786903 Eh
Sum of electronic and thermal Energies -2321.736516 Eh
Sum of electronic and thermal Enthalpies -2321.735572 Eh
Sum of electronic and thermal Free Energies -2321.867169 Eh

Spin

S^2

S**2 before annihilation = 6.0110

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7032 2.4230 -0.1805 9.0360

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.2318 -269.7828 -268.2461 -1.3250 2.3512 -0.6277

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