GENERAL INFO

Title: 000067605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 Br 1 F 3 O 2
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: -769.790658215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7357 -2.4738 0.0974 3.0235

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3453 -82.3241 -90.1295 8.7695 -0.0725 -0.3367

JOB |

Energies

Energy Value Units
SCF Done: -769.790737587 Eh
Zero-point correction 0.105083 Eh
Thermal correction to Energy 0.116980 Eh
Thermal correction to Enthalpy 0.117924 Eh
Thermal correction to Gibbs Free Energy 0.064461 Eh
Sum of electronic and zero-point Energies -769.685655 Eh
Sum of electronic and thermal Energies -769.673758 Eh
Sum of electronic and thermal Enthalpies -769.672814 Eh
Sum of electronic and thermal Free Energies -769.726277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1587 2.7922 -0.0204 3.0231

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4046 -76.3587 -90.1418 -4.6219 0.0930 0.0375

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