GENERAL INFO

Title: 000093200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 25 Cl 1 O 6 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: -1633.73925280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7565 -0.1294 -4.4262 5.2160

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0779 -120.3993 -126.4672 -5.0938 -17.6416 4.1700

JOB |

Energies

Energy Value Units
SCF Done: -1633.73912566 Eh
Zero-point correction 0.361206 Eh
Thermal correction to Energy 0.387449 Eh
Thermal correction to Enthalpy 0.388393 Eh
Thermal correction to Gibbs Free Energy 0.300458 Eh
Sum of electronic and zero-point Energies -1633.377920 Eh
Sum of electronic and thermal Energies -1633.351677 Eh
Sum of electronic and thermal Enthalpies -1633.350732 Eh
Sum of electronic and thermal Free Energies -1633.438668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1242 4.0804 -0.8967 5.2167

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2319 -120.0927 -123.3289 -17.7682 1.5204 2.5526

Report data Creative Commons License
This HTML file Creative Commons License