GENERAL INFO

Title: 000096749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Br 1 F 1 O 1
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld nosymm
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: -496.299187765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3791 2.5702 -0.0157 3.5023

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0632 -66.7313 -73.5823 -7.2779 0.0170 -0.1343

JOB |

Energies

Energy Value Units
SCF Done: -496.299146933 Eh
Zero-point correction 0.117426 Eh
Thermal correction to Energy 0.127489 Eh
Thermal correction to Enthalpy 0.128433 Eh
Thermal correction to Gibbs Free Energy 0.079300 Eh
Sum of electronic and zero-point Energies -496.181721 Eh
Sum of electronic and thermal Energies -496.171658 Eh
Sum of electronic and thermal Enthalpies -496.170714 Eh
Sum of electronic and thermal Free Energies -496.219846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2202 -2.7087 0.0003 3.5023

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8381 -68.1545 -73.5838 5.6638 0.0052 -0.0727

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