GENERAL INFO

Title: 000187849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 F 3 N 1 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: -1299.37860179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7836 -2.1573 -0.8061 7.1638

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9750 -120.0173 -125.8860 7.0317 5.4875 3.4130

JOB |

Energies

Energy Value Units
SCF Done: -1299.37857250 Eh
Zero-point correction 0.302168 Eh
Thermal correction to Energy 0.326743 Eh
Thermal correction to Enthalpy 0.327687 Eh
Thermal correction to Gibbs Free Energy 0.244915 Eh
Sum of electronic and zero-point Energies -1299.076404 Eh
Sum of electronic and thermal Energies -1299.051830 Eh
Sum of electronic and thermal Enthalpies -1299.050886 Eh
Sum of electronic and thermal Free Energies -1299.133658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7321 1.9363 1.4985 7.1635

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5204 -121.4893 -125.0847 -6.0992 -6.9487 3.9456

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