GENERAL INFO

Title: 000090258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 24 N 2 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: -1094.28165704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5859 -0.2931 5.5302 5.5689

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4264 -98.9756 -111.7342 -3.6439 -14.3640 1.3595

JOB |

Energies

Energy Value Units
SCF Done: -1094.28161597 Eh
Zero-point correction 0.344717 Eh
Thermal correction to Energy 0.368167 Eh
Thermal correction to Enthalpy 0.369111 Eh
Thermal correction to Gibbs Free Energy 0.284432 Eh
Sum of electronic and zero-point Energies -1093.936899 Eh
Sum of electronic and thermal Energies -1093.913449 Eh
Sum of electronic and thermal Enthalpies -1093.912504 Eh
Sum of electronic and thermal Free Energies -1093.997184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7328 -0.2282 -5.5158 5.5689

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1651 -100.3520 -112.9251 5.7009 14.3740 -2.4096

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