GENERAL INFO

Title: 000087719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 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: -580.391648804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6263 -1.0808 -0.3119 1.2875

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7194 -74.8991 -77.0117 3.8081 -0.0168 1.5875

JOB |

Energies

Energy Value Units
SCF Done: -580.391584340 Eh
Zero-point correction 0.078198 Eh
Thermal correction to Energy 0.089558 Eh
Thermal correction to Enthalpy 0.090502 Eh
Thermal correction to Gibbs Free Energy 0.037447 Eh
Sum of electronic and zero-point Energies -580.313387 Eh
Sum of electronic and thermal Energies -580.302027 Eh
Sum of electronic and thermal Enthalpies -580.301082 Eh
Sum of electronic and thermal Free Energies -580.354137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4979 -1.1823 -0.1059 1.2872

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3278 -76.5158 -77.5067 5.4022 -0.2120 0.5112

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