GENERAL INFO

Title: 000143430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 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: -970.189138292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0369 -0.2691 2.0139 2.0321

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2252 -83.4144 -91.3592 0.0707 -0.1923 2.8349

JOB |

Energies

Energy Value Units
SCF Done: -970.189124899 Eh
Zero-point correction 0.257578 Eh
Thermal correction to Energy 0.276088 Eh
Thermal correction to Enthalpy 0.277033 Eh
Thermal correction to Gibbs Free Energy 0.212411 Eh
Sum of electronic and zero-point Energies -969.931547 Eh
Sum of electronic and thermal Energies -969.913037 Eh
Sum of electronic and thermal Enthalpies -969.912092 Eh
Sum of electronic and thermal Free Energies -969.976714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0852 -1.1773 -1.6543 2.0323

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2348 -87.7592 -86.8776 0.2340 0.2352 -4.9274

Report data Creative Commons License
This HTML file Creative Commons License