GENERAL INFO

Title: 000074854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -857.705518843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6040 2.3998 -1.7347 3.3677

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5820 -72.9170 -82.8673 -8.6044 5.8118 0.1013

JOB |

Energies

Energy Value Units
SCF Done: -857.705542035 Eh
Zero-point correction 0.139200 Eh
Thermal correction to Energy 0.150010 Eh
Thermal correction to Enthalpy 0.150954 Eh
Thermal correction to Gibbs Free Energy 0.099570 Eh
Sum of electronic and zero-point Energies -857.566342 Eh
Sum of electronic and thermal Energies -857.555532 Eh
Sum of electronic and thermal Enthalpies -857.554588 Eh
Sum of electronic and thermal Free Energies -857.605972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3869 2.8750 1.0745 3.3680

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1353 -71.5141 -81.5916 6.5002 2.6421 -1.5123

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