GENERAL INFO

Title: 000108680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85828
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: -857.704799142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6937 2.3648 -1.8402 3.4420

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6865 -73.0331 -83.5940 -8.6311 6.8039 0.5296

JOB |

Energies

Energy Value Units
SCF Done: -857.704767889 Eh
Zero-point correction 0.139240 Eh
Thermal correction to Energy 0.150134 Eh
Thermal correction to Enthalpy 0.151078 Eh
Thermal correction to Gibbs Free Energy 0.099568 Eh
Sum of electronic and zero-point Energies -857.565528 Eh
Sum of electronic and thermal Energies -857.554634 Eh
Sum of electronic and thermal Enthalpies -857.553690 Eh
Sum of electronic and thermal Free Energies -857.605200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6774 2.5896 1.5262 3.4422

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5121 -72.6044 -83.2455 10.6637 7.3655 -1.3117

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