GENERAL INFO

Title: 000143901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 Br 1 F 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: -712.952127842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3889 0.8450 -0.0369 0.9309

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4884 -78.3363 -83.3916 12.5931 -0.3711 -0.0551

JOB |

Energies

Energy Value Units
SCF Done: -712.952068296 Eh
Zero-point correction 0.155358 Eh
Thermal correction to Energy 0.168463 Eh
Thermal correction to Enthalpy 0.169407 Eh
Thermal correction to Gibbs Free Energy 0.113143 Eh
Sum of electronic and zero-point Energies -712.796711 Eh
Sum of electronic and thermal Energies -712.783606 Eh
Sum of electronic and thermal Enthalpies -712.782662 Eh
Sum of electronic and thermal Free Energies -712.838925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1839 -0.9126 0.0180 0.9312

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5068 -73.6925 -83.3901 -10.2107 0.0728 0.0207

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