GENERAL INFO

Title: 000090098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 N 1 O 5 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: -1035.60699212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2749 0.2140 -3.5098 3.5271

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2911 -83.0971 -107.0727 5.6547 -0.9851 -3.1181

JOB |

Energies

Energy Value Units
SCF Done: -1035.60695856 Eh
Zero-point correction 0.275839 Eh
Thermal correction to Energy 0.296812 Eh
Thermal correction to Enthalpy 0.297756 Eh
Thermal correction to Gibbs Free Energy 0.221054 Eh
Sum of electronic and zero-point Energies -1035.331120 Eh
Sum of electronic and thermal Energies -1035.310147 Eh
Sum of electronic and thermal Enthalpies -1035.309203 Eh
Sum of electronic and thermal Free Energies -1035.385905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2665 -0.2431 -3.5084 3.5269

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5335 -83.7072 -107.3380 5.9640 0.5059 3.1304

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