GENERAL INFO

Title: 000184716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 24 F 2 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: -1603.88291128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9223 -4.7830 2.1443 6.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7765 -164.3364 -177.9587 -2.8665 11.2446 7.7484

JOB |

Energies

Energy Value Units
SCF Done: -1603.88281158 Eh
Zero-point correction 0.409107 Eh
Thermal correction to Energy 0.438630 Eh
Thermal correction to Enthalpy 0.439574 Eh
Thermal correction to Gibbs Free Energy 0.343911 Eh
Sum of electronic and zero-point Energies -1603.473704 Eh
Sum of electronic and thermal Energies -1603.444182 Eh
Sum of electronic and thermal Enthalpies -1603.443238 Eh
Sum of electronic and thermal Free Energies -1603.538900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1815 3.7702 2.0779 6.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2380 -166.4127 -178.6326 0.1271 -12.9512 -5.1608

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