GENERAL INFO

Title: Na-2toluene-HMDS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197568
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C20H34NSi2Na
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1578.55078042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5366 -0.2079 -0.0299 8.5392

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0471 -163.0328 -160.7425 0.6715 0.2272 2.2540

JOB |

Energies

Energy Value Units
SCF Done: -1578.55078042 Eh
Zero-point correction 0.492165 Eh
Thermal correction to Energy 0.525509 Eh
Thermal correction to Enthalpy 0.526454 Eh
Thermal correction to Gibbs Free Energy 0.426275 Eh
Sum of electronic and zero-point Energies -1578.058616 Eh
Sum of electronic and thermal Energies -1578.025271 Eh
Sum of electronic and thermal Enthalpies -1578.024327 Eh
Sum of electronic and thermal Free Energies -1578.124505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5366 -0.2079 -0.0299 8.5392

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0470 -163.0328 -160.7425 0.6715 0.2272 2.2540

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