GENERAL INFO

Title: 000080035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -1091.18017225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0328 0.0594 -1.1558 1.5511

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4779 -92.1678 -97.4217 0.4225 -4.4887 6.9827

JOB |

Energies

Energy Value Units
SCF Done: -1091.18016954 Eh
Zero-point correction 0.221345 Eh
Thermal correction to Energy 0.242245 Eh
Thermal correction to Enthalpy 0.243189 Eh
Thermal correction to Gibbs Free Energy 0.167713 Eh
Sum of electronic and zero-point Energies -1090.958825 Eh
Sum of electronic and thermal Energies -1090.937925 Eh
Sum of electronic and thermal Enthalpies -1090.936981 Eh
Sum of electronic and thermal Free Energies -1091.012457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9967 0.1530 1.1791 1.5515

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0397 -91.1044 -98.8567 2.5202 -5.7860 -4.7946

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