GENERAL INFO

Title: 000087622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 18 O 3 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: -791.965782110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7584 0.4236 0.4429 1.8622

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1661 -77.0078 -71.6976 1.0015 -2.2666 2.6107

JOB |

Energies

Energy Value Units
SCF Done: -791.965710226 Eh
Zero-point correction 0.244887 Eh
Thermal correction to Energy 0.262268 Eh
Thermal correction to Enthalpy 0.263212 Eh
Thermal correction to Gibbs Free Energy 0.197487 Eh
Sum of electronic and zero-point Energies -791.720824 Eh
Sum of electronic and thermal Energies -791.703443 Eh
Sum of electronic and thermal Enthalpies -791.702498 Eh
Sum of electronic and thermal Free Energies -791.768223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6771 0.6345 0.5044 1.8627

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6415 -70.8629 -77.2309 1.8349 -3.1040 -0.0621

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