GENERAL INFO

Title: 000076482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 22 N 2 O 2 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: -866.601082059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4468 -0.2623 -0.2922 0.5948

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8365 -86.0585 -92.4176 -6.0617 -3.1891 -6.4122

JOB |

Energies

Energy Value Units
SCF Done: -866.601083630 Eh
Zero-point correction 0.301641 Eh
Thermal correction to Energy 0.321869 Eh
Thermal correction to Enthalpy 0.322813 Eh
Thermal correction to Gibbs Free Energy 0.250096 Eh
Sum of electronic and zero-point Energies -866.299442 Eh
Sum of electronic and thermal Energies -866.279215 Eh
Sum of electronic and thermal Enthalpies -866.278271 Eh
Sum of electronic and thermal Free Energies -866.350987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4484 0.2752 0.2775 0.5948

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5098 -87.2769 -91.3731 6.2373 2.8034 -6.7907

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