GENERAL INFO

Title: 000171385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 N 2 Si 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -751.979237293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8382 1.6332 -1.1262 5.2291

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3721 -82.8117 -79.1348 -2.1173 6.1423 1.1189

JOB |

Energies

Energy Value Units
SCF Done: -751.979236794 Eh
Zero-point correction 0.252954 Eh
Thermal correction to Energy 0.268805 Eh
Thermal correction to Enthalpy 0.269749 Eh
Thermal correction to Gibbs Free Energy 0.209727 Eh
Sum of electronic and zero-point Energies -751.726282 Eh
Sum of electronic and thermal Energies -751.710432 Eh
Sum of electronic and thermal Enthalpies -751.709488 Eh
Sum of electronic and thermal Free Energies -751.769510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8328 1.4234 1.4009 5.2292

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4334 -82.5657 -79.6701 1.7478 6.8025 -1.7781

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