GENERAL INFO

Title: 000145212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -757.958355704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1367 -0.0048 -0.0067 0.1370

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9047 -87.5610 -89.5500 1.3606 1.8239 -3.3973

JOB |

Energies

Energy Value Units
SCF Done: -757.958333363 Eh
Zero-point correction 0.282058 Eh
Thermal correction to Energy 0.298821 Eh
Thermal correction to Enthalpy 0.299765 Eh
Thermal correction to Gibbs Free Energy 0.237142 Eh
Sum of electronic and zero-point Energies -757.676275 Eh
Sum of electronic and thermal Energies -757.659512 Eh
Sum of electronic and thermal Enthalpies -757.658568 Eh
Sum of electronic and thermal Free Energies -757.721192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1368 -0.0090 -0.0058 0.1373

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9027 -90.2754 -86.9036 -1.8563 -1.1043 -3.1505

Report data Creative Commons License
This HTML file Creative Commons License