GENERAL INFO

Title: 000038738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Br 1 Cl 1 O 1
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: -856.515795383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0887 -4.8621 -0.0104 5.2918

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3544 -77.5752 -81.6022 -1.8607 0.0205 0.0736

JOB |

Energies

Energy Value Units
SCF Done: -856.515820857 Eh
Zero-point correction 0.116115 Eh
Thermal correction to Energy 0.126549 Eh
Thermal correction to Enthalpy 0.127493 Eh
Thermal correction to Gibbs Free Energy 0.077147 Eh
Sum of electronic and zero-point Energies -856.399706 Eh
Sum of electronic and thermal Energies -856.389272 Eh
Sum of electronic and thermal Enthalpies -856.388328 Eh
Sum of electronic and thermal Free Energies -856.438673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7765 4.9846 -0.0058 5.2917

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0943 -75.7442 -81.6023 -1.9589 -0.0012 0.0435

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