GENERAL INFO

Title: 000087339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: -1092.40465938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9557 0.7638 -1.0055 1.5835

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0439 -94.9314 -96.2798 4.2313 2.1368 -6.2927

JOB |

Energies

Energy Value Units
SCF Done: -1092.40463061 Eh
Zero-point correction 0.244551 Eh
Thermal correction to Energy 0.266108 Eh
Thermal correction to Enthalpy 0.267052 Eh
Thermal correction to Gibbs Free Energy 0.189752 Eh
Sum of electronic and zero-point Energies -1092.160079 Eh
Sum of electronic and thermal Energies -1092.138522 Eh
Sum of electronic and thermal Enthalpies -1092.137578 Eh
Sum of electronic and thermal Free Energies -1092.214879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2280 -0.0607 0.9968 1.5828

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7895 -94.3003 -96.2628 3.2027 5.7728 3.2905

Report data Creative Commons License
This HTML file Creative Commons License