GENERAL INFO

Title: 000090297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Br 1 F 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: -482.268355108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9000 -1.3507 -2.0105 2.5839

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4478 -62.1910 -66.8404 -0.6296 -4.8139 2.0569

JOB |

Energies

Energy Value Units
SCF Done: -482.268371008 Eh
Zero-point correction 0.100435 Eh
Thermal correction to Energy 0.109424 Eh
Thermal correction to Enthalpy 0.110368 Eh
Thermal correction to Gibbs Free Energy 0.064137 Eh
Sum of electronic and zero-point Energies -482.167936 Eh
Sum of electronic and thermal Energies -482.158947 Eh
Sum of electronic and thermal Enthalpies -482.158003 Eh
Sum of electronic and thermal Free Energies -482.204234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0027 -1.2342 2.0363 2.5836

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3308 -63.1562 -64.6139 0.5531 -1.6252 -2.0902

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