GENERAL INFO

Title: 000061259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Br 1 F 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: -343.844762197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0490 -0.8344 0.0002 3.1611

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0781 -50.9211 -57.9233 -2.1001 -0.0003 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -343.844762328 Eh
Zero-point correction 0.080438 Eh
Thermal correction to Energy 0.087168 Eh
Thermal correction to Enthalpy 0.088112 Eh
Thermal correction to Gibbs Free Energy 0.048092 Eh
Sum of electronic and zero-point Energies -343.764324 Eh
Sum of electronic and thermal Energies -343.757594 Eh
Sum of electronic and thermal Enthalpies -343.756650 Eh
Sum of electronic and thermal Free Energies -343.796670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6269 -1.7586 0.0002 3.1612

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8862 -52.4960 -57.9234 -0.5602 -0.0005 -0.0001

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