GENERAL INFO

Title: 000087721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 Br 1 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: -566.382919121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6212 -2.2384 -0.8945 3.5611

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8884 -60.5985 -59.7809 2.4278 1.9294 -1.1034

JOB |

Energies

Energy Value Units
SCF Done: -566.382993151 Eh
Zero-point correction 0.063865 Eh
Thermal correction to Energy 0.073439 Eh
Thermal correction to Enthalpy 0.074383 Eh
Thermal correction to Gibbs Free Energy 0.027627 Eh
Sum of electronic and zero-point Energies -566.319128 Eh
Sum of electronic and thermal Energies -566.309554 Eh
Sum of electronic and thermal Enthalpies -566.308610 Eh
Sum of electronic and thermal Free Energies -566.355366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6454 -3.2441 1.3184 3.5608

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8223 -57.5304 -60.2271 -4.3096 3.4223 -0.5429

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