GENERAL INFO

Title: 000065279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 F 3 N 1 O 1 Si 2
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: -1323.05576929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2785 -0.8377 0.9327 5.4254

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7856 -100.8485 -107.2299 -1.7328 1.3706 2.4392

JOB |

Energies

Energy Value Units
SCF Done: -1323.05573076 Eh
Zero-point correction 0.250437 Eh
Thermal correction to Energy 0.272531 Eh
Thermal correction to Enthalpy 0.273475 Eh
Thermal correction to Gibbs Free Energy 0.200406 Eh
Sum of electronic and zero-point Energies -1322.805294 Eh
Sum of electronic and thermal Energies -1322.783199 Eh
Sum of electronic and thermal Enthalpies -1322.782255 Eh
Sum of electronic and thermal Free Energies -1322.855325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9020 3.6916 0.7584 5.4248

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0508 -107.2033 -106.7072 -6.0774 0.4089 -3.4946

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