GENERAL INFO

Title: 000143900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77587
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: -712.951935700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4994 2.5902 0.1253 2.9955

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7443 -78.4855 -83.4697 -7.6233 -0.3720 -0.1396

JOB |

Energies

Energy Value Units
SCF Done: -712.951940825 Eh
Zero-point correction 0.155292 Eh
Thermal correction to Energy 0.168418 Eh
Thermal correction to Enthalpy 0.169362 Eh
Thermal correction to Gibbs Free Energy 0.113233 Eh
Sum of electronic and zero-point Energies -712.796648 Eh
Sum of electronic and thermal Energies -712.783523 Eh
Sum of electronic and thermal Enthalpies -712.782579 Eh
Sum of electronic and thermal Free Energies -712.838707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5252 -2.5750 0.1272 2.9955

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1946 -78.6807 -83.4705 -9.7142 0.4750 0.1458

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