GENERAL INFO

Title: 000145064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 Br 2 Cl 3 F 9
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: -2532.74661618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0916 -0.6734 -0.0538 0.6818

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8524 -152.0156 -149.8518 -3.2790 6.3090 -0.4124

JOB |

Energies

Energy Value Units
SCF Done: -2532.74663695 Eh
Zero-point correction 0.060599 Eh
Thermal correction to Energy 0.082352 Eh
Thermal correction to Enthalpy 0.083296 Eh
Thermal correction to Gibbs Free Energy 0.007694 Eh
Sum of electronic and zero-point Energies -2532.686037 Eh
Sum of electronic and thermal Energies -2532.664285 Eh
Sum of electronic and thermal Enthalpies -2532.663341 Eh
Sum of electronic and thermal Free Energies -2532.738943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0543 0.6784 -0.0271 0.6812

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6229 -152.1245 -151.7870 2.2533 -5.6178 0.5434

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