GENERAL INFO

Title: 000280500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6BrClO2
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: -931.663335536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4192 -1.1845 -0.2069 1.2734

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7553 -83.8119 -86.8324 -14.7712 -1.7170 0.0237

JOB |

Energies

Energy Value Units
SCF Done: -931.663361955 Eh
Zero-point correction 0.119606 Eh
Thermal correction to Energy 0.130686 Eh
Thermal correction to Enthalpy 0.131630 Eh
Thermal correction to Gibbs Free Energy 0.080874 Eh
Sum of electronic and zero-point Energies -931.543756 Eh
Sum of electronic and thermal Energies -931.532676 Eh
Sum of electronic and thermal Enthalpies -931.531732 Eh
Sum of electronic and thermal Free Energies -931.582488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1429 0.5526 -0.0884 1.2726

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7944 -65.5194 -86.8219 -2.4517 0.4367 -0.0905

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