GENERAL INFO

Title: 000193528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 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: -525.996094751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0359 0.0000 -0.2062 1.0563

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1975 -54.2975 -53.7414 0.0000 0.4365 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -525.996086214 Eh
Zero-point correction 0.180533 Eh
Thermal correction to Energy 0.188967 Eh
Thermal correction to Enthalpy 0.189911 Eh
Thermal correction to Gibbs Free Energy 0.147878 Eh
Sum of electronic and zero-point Energies -525.815553 Eh
Sum of electronic and thermal Energies -525.807120 Eh
Sum of electronic and thermal Enthalpies -525.806175 Eh
Sum of electronic and thermal Free Energies -525.848209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0386 0.0000 -0.1921 1.0563

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4056 -54.2975 -53.7265 0.0000 0.2909 0.0000

Report data Creative Commons License
This HTML file Creative Commons License