GENERAL INFO

Title: 000151204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 O 5 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: -1018.34415444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8771 -0.0070 0.0666 0.8797

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1915 -86.3273 -107.8592 0.0345 15.6341 -0.0430

JOB |

Energies

Energy Value Units
SCF Done: -1018.34415506 Eh
Zero-point correction 0.263556 Eh
Thermal correction to Energy 0.284926 Eh
Thermal correction to Enthalpy 0.285870 Eh
Thermal correction to Gibbs Free Energy 0.207814 Eh
Sum of electronic and zero-point Energies -1018.080599 Eh
Sum of electronic and thermal Energies -1018.059229 Eh
Sum of electronic and thermal Enthalpies -1018.058285 Eh
Sum of electronic and thermal Free Energies -1018.136341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8773 -0.0105 0.0639 0.8797

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6248 -86.3272 -107.9597 -0.0187 15.5301 -0.0224

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