GENERAL INFO

Title: 000117773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 29 Br 1 O 1 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: -889.948688788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2571 0.2461 0.0299 3.2665

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4556 -120.6210 -118.5098 -15.3070 0.5042 0.0745

JOB |

Energies

Energy Value Units
SCF Done: -889.948709793 Eh
Zero-point correction 0.393586 Eh
Thermal correction to Energy 0.417946 Eh
Thermal correction to Enthalpy 0.418890 Eh
Thermal correction to Gibbs Free Energy 0.333833 Eh
Sum of electronic and zero-point Energies -889.555124 Eh
Sum of electronic and thermal Energies -889.530764 Eh
Sum of electronic and thermal Enthalpies -889.529820 Eh
Sum of electronic and thermal Free Energies -889.614877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2546 -0.2768 0.0263 3.2665

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7047 -120.3760 -118.5067 -15.0436 -0.0737 0.0073

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