GENERAL INFO

Title: 000074984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 1 O 3 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: -882.890351630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4581 -0.9388 0.4362 6.5405

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5525 -83.2352 -84.2371 -0.2842 0.7717 -1.5876

JOB |

Energies

Energy Value Units
SCF Done: -882.890309072 Eh
Zero-point correction 0.229911 Eh
Thermal correction to Energy 0.243078 Eh
Thermal correction to Enthalpy 0.244022 Eh
Thermal correction to Gibbs Free Energy 0.191083 Eh
Sum of electronic and zero-point Energies -882.660398 Eh
Sum of electronic and thermal Energies -882.647231 Eh
Sum of electronic and thermal Enthalpies -882.646287 Eh
Sum of electronic and thermal Free Energies -882.699226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3853 1.4146 -0.0929 6.5407

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5301 -82.0680 -85.4267 0.2966 -0.0429 -0.0280

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