GENERAL INFO

Title: 000025248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 21 N 1 O 1 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: -1025.57258422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5386 -0.0047 -0.0272 0.5393

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4232 -89.9698 -91.3448 4.0764 0.0368 -0.0642

JOB |

Energies

Energy Value Units
SCF Done: -1025.57258344 Eh
Zero-point correction 0.272803 Eh
Thermal correction to Energy 0.291927 Eh
Thermal correction to Enthalpy 0.292871 Eh
Thermal correction to Gibbs Free Energy 0.225867 Eh
Sum of electronic and zero-point Energies -1025.299781 Eh
Sum of electronic and thermal Energies -1025.280656 Eh
Sum of electronic and thermal Enthalpies -1025.279712 Eh
Sum of electronic and thermal Free Energies -1025.346716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5380 -0.0129 -0.0320 0.5391

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2683 -90.0994 -91.3471 4.0396 0.0430 -0.0844

Report data Creative Commons License
This HTML file Creative Commons License