GENERAL INFO

Title: 000093531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 23 N 1 O 4 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: -1038.94532745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4586 0.2070 -0.6568 2.5532

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8233 -100.7617 -104.3105 0.5720 -2.4205 0.1849

JOB |

Energies

Energy Value Units
SCF Done: -1038.94533887 Eh
Zero-point correction 0.325660 Eh
Thermal correction to Energy 0.348188 Eh
Thermal correction to Enthalpy 0.349132 Eh
Thermal correction to Gibbs Free Energy 0.269426 Eh
Sum of electronic and zero-point Energies -1038.619679 Eh
Sum of electronic and thermal Energies -1038.597151 Eh
Sum of electronic and thermal Enthalpies -1038.596207 Eh
Sum of electronic and thermal Free Energies -1038.675913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4516 0.6834 0.2030 2.5531

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9951 -104.1704 -100.7940 1.6859 1.1496 -0.4789

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