GENERAL INFO

Title: 000178315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 34 Br 2 O 2 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: -1209.74999989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9831 -0.4286 -0.3366 2.0566

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.6606 -176.4439 -176.2373 5.9401 -10.8181 7.1127

JOB |

Energies

Energy Value Units
SCF Done: -1209.74980350 Eh
Zero-point correction 0.488492 Eh
Thermal correction to Energy 0.517402 Eh
Thermal correction to Enthalpy 0.518346 Eh
Thermal correction to Gibbs Free Energy 0.429830 Eh
Sum of electronic and zero-point Energies -1209.261312 Eh
Sum of electronic and thermal Energies -1209.232401 Eh
Sum of electronic and thermal Enthalpies -1209.231457 Eh
Sum of electronic and thermal Free Energies -1209.319973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9920 0.0420 0.5038 2.0551

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1624 -178.1889 -171.8347 -8.1962 8.9462 4.4619

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