GENERAL INFO

Title: 000088861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 25 N 1 O 2 Si 2
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: -1179.23860587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1160 -1.1322 -0.6634 1.7226

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9783 -106.9230 -105.2300 -0.7070 1.0126 1.6179

JOB |

Energies

Energy Value Units
SCF Done: -1179.23851181 Eh
Zero-point correction 0.339363 Eh
Thermal correction to Energy 0.361982 Eh
Thermal correction to Enthalpy 0.362927 Eh
Thermal correction to Gibbs Free Energy 0.284868 Eh
Sum of electronic and zero-point Energies -1178.899149 Eh
Sum of electronic and thermal Energies -1178.876529 Eh
Sum of electronic and thermal Enthalpies -1178.875585 Eh
Sum of electronic and thermal Free Energies -1178.953644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3780 -1.6772 0.1240 1.7237

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6619 -105.8889 -106.5133 -0.2586 -0.1393 -2.0635

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