GENERAL INFO

Title: 000286727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5Br2Cl3
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: -1714.11066599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6180 0.9973 3.5563 3.7448

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6377 -115.4451 -116.8514 -2.4608 -0.5942 1.2993

JOB |

Energies

Energy Value Units
SCF Done: -1714.11062003 Eh
Zero-point correction 0.106515 Eh
Thermal correction to Energy 0.120306 Eh
Thermal correction to Enthalpy 0.121250 Eh
Thermal correction to Gibbs Free Energy 0.061208 Eh
Sum of electronic and zero-point Energies -1714.004105 Eh
Sum of electronic and thermal Energies -1713.990314 Eh
Sum of electronic and thermal Enthalpies -1713.989370 Eh
Sum of electronic and thermal Free Energies -1714.049412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6618 -0.6618 -3.6263 3.7451

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2849 -116.0120 -113.3094 2.6474 1.2462 1.6070

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