GENERAL INFO

Title: 000140354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 N 1 O 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: -808.953372944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7579 1.0667 -0.2484 4.8823

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2249 -77.9887 -80.9403 4.3078 0.2338 -0.9225

JOB |

Energies

Energy Value Units
SCF Done: -808.953358817 Eh
Zero-point correction 0.247534 Eh
Thermal correction to Energy 0.260227 Eh
Thermal correction to Enthalpy 0.261171 Eh
Thermal correction to Gibbs Free Energy 0.210019 Eh
Sum of electronic and zero-point Energies -808.705824 Eh
Sum of electronic and thermal Energies -808.693132 Eh
Sum of electronic and thermal Enthalpies -808.692188 Eh
Sum of electronic and thermal Free Energies -808.743339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7545 1.0721 0.2894 4.8824

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7780 -77.9271 -81.0436 -4.2596 0.3665 0.5761

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