GENERAL INFO

Title: 000069585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 Br 1 F 2 O 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: -518.376803547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9745 0.6793 0.6056 4.0774

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8263 -66.9497 -58.6247 1.7175 1.2083 1.5937

JOB |

Energies

Energy Value Units
SCF Done: -518.376821258 Eh
Zero-point correction 0.088934 Eh
Thermal correction to Energy 0.099243 Eh
Thermal correction to Enthalpy 0.100187 Eh
Thermal correction to Gibbs Free Energy 0.050590 Eh
Sum of electronic and zero-point Energies -518.287887 Eh
Sum of electronic and thermal Energies -518.277578 Eh
Sum of electronic and thermal Enthalpies -518.276634 Eh
Sum of electronic and thermal Free Energies -518.326231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5694 -1.9653 -0.1500 4.0774

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8996 -63.2360 -64.3965 -0.1435 -0.3665 3.9329

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