GENERAL INFO

Title: 000168688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 Br 2 F 4
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: -501.866903323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1977 -0.0016 0.8863 1.4900

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1545 -59.4496 -63.8756 0.0179 -1.9985 0.0191

JOB |

Energies

Energy Value Units
SCF Done: -501.866887029 Eh
Zero-point correction 0.021407 Eh
Thermal correction to Energy 0.030007 Eh
Thermal correction to Enthalpy 0.030951 Eh
Thermal correction to Gibbs Free Energy -0.014527 Eh
Sum of electronic and zero-point Energies -501.845480 Eh
Sum of electronic and thermal Energies -501.836880 Eh
Sum of electronic and thermal Enthalpies -501.835936 Eh
Sum of electronic and thermal Free Energies -501.881414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -1.3658 -0.5955 1.4900

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4499 -63.3572 -64.7876 0.0058 0.0006 0.8442

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