GENERAL INFO

Title: 000140333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 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: -972.353241417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5047 0.0197 0.1367 0.5233

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6015 -91.1399 -93.2074 1.1889 1.2694 -1.3274

JOB |

Energies

Energy Value Units
SCF Done: -972.353200804 Eh
Zero-point correction 0.285001 Eh
Thermal correction to Energy 0.305567 Eh
Thermal correction to Enthalpy 0.306512 Eh
Thermal correction to Gibbs Free Energy 0.235036 Eh
Sum of electronic and zero-point Energies -972.068200 Eh
Sum of electronic and thermal Energies -972.047633 Eh
Sum of electronic and thermal Enthalpies -972.046689 Eh
Sum of electronic and thermal Free Energies -972.118165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5099 -0.0078 0.1207 0.5240

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4993 -90.9314 -93.5075 1.0018 -1.2685 1.1746

Report data Creative Commons License
This HTML file Creative Commons License