GENERAL INFO

Title: /Figure3 toluene-NaFe-HMDS-TMP2_conf4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314632
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C31H62FeN3Si2Na
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: -2247.49953739 Eh

Spin

S^2

S**2 before annihilation = 6.0102

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3062 1.2386 -0.0118 7.4105

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.6309 -267.1588 -263.1409 1.1461 -1.2768 0.4744

JOB |

Energies

Energy Value Units
SCF Done: -2247.49953739 Eh
Zero-point correction 0.890912 Eh
Thermal correction to Energy 0.940431 Eh
Thermal correction to Enthalpy 0.941375 Eh
Thermal correction to Gibbs Free Energy 0.812279 Eh
Sum of electronic and zero-point Energies -2246.608626 Eh
Sum of electronic and thermal Energies -2246.559106 Eh
Sum of electronic and thermal Enthalpies -2246.558162 Eh
Sum of electronic and thermal Free Energies -2246.687258 Eh

Spin

S^2

S**2 before annihilation = 6.0102

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3062 1.2386 -0.0118 7.4105

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.6309 -267.1588 -263.1409 1.1461 -1.2768 0.4744

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