GENERAL INFO

Title: /intermediates Na3-HMDS3-disp-f-prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216837
Program: Gaussian 09 AM64L-G09RevA.02
Author: Mu, Manting
Formula: C18H36F5N2Si4Na3
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD
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: -2961.10050710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4989 0.5553 0.3317 5.5368

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.3691 -227.7767 -228.4471 1.2322 -0.6948 0.3287

JOB |

Energies

Energy Value Units
SCF Done: -2961.10050710 Eh
Zero-point correction 0.512170 Eh
Thermal correction to Energy 0.561129 Eh
Thermal correction to Enthalpy 0.562073 Eh
Thermal correction to Gibbs Free Energy 0.427072 Eh
Sum of electronic and zero-point Energies -2960.588337 Eh
Sum of electronic and thermal Energies -2960.539378 Eh
Sum of electronic and thermal Enthalpies -2960.538434 Eh
Sum of electronic and thermal Free Energies -2960.673435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4989 0.5553 0.3317 5.5368

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.3690 -227.7767 -228.4471 1.2322 -0.6948 0.3287

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