GENERAL INFO

Title: NaFe-2HMDS-benzyl-no-Donor
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197593
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C19H43FeN2Si4Na
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: -2303.18120941 Eh

Spin

S^2

S**2 before annihilation = 6.0128

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1724 4.5487 3.1522 6.3790

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.7944 -205.1465 -208.6622 2.3376 -0.7039 -1.5145

JOB |

Energies

Energy Value Units
SCF Done: -2303.18120941 Eh
Zero-point correction 0.583678 Eh
Thermal correction to Energy 0.625019 Eh
Thermal correction to Enthalpy 0.625963 Eh
Thermal correction to Gibbs Free Energy 0.512635 Eh
Sum of electronic and zero-point Energies -2302.597531 Eh
Sum of electronic and thermal Energies -2302.556191 Eh
Sum of electronic and thermal Enthalpies -2302.555247 Eh
Sum of electronic and thermal Free Energies -2302.668574 Eh

Spin

S^2

S**2 before annihilation = 6.0128

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1724 4.5487 3.1522 6.3790

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.7944 -205.1465 -208.6622 2.3376 -0.7039 -1.5145

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