GENERAL INFO

Title: 000077092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 28 O 4 Si 3
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: -1566.10551895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7899 -0.7982 0.4252 1.2008

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6386 -123.5834 -123.4943 1.0906 1.4093 0.0853

JOB |

Energies

Energy Value Units
SCF Done: -1566.10546053 Eh
Zero-point correction 0.369950 Eh
Thermal correction to Energy 0.398347 Eh
Thermal correction to Enthalpy 0.399292 Eh
Thermal correction to Gibbs Free Energy 0.306532 Eh
Sum of electronic and zero-point Energies -1565.735510 Eh
Sum of electronic and thermal Energies -1565.707113 Eh
Sum of electronic and thermal Enthalpies -1565.706169 Eh
Sum of electronic and thermal Free Energies -1565.798929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8965 -0.7785 -0.1840 1.2015

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8669 -123.9170 -124.0941 -1.1166 -0.0590 0.4459

Report data Creative Commons License
This HTML file Creative Commons License