GENERAL INFO

Title: 000075828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Br 1 Cl 2 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: -1315.88428134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8086 2.6369 -1.9234 4.3059

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1559 -87.9211 -94.3514 2.6888 -5.0397 2.4473

JOB |

Energies

Energy Value Units
SCF Done: -1315.88429808 Eh
Zero-point correction 0.105910 Eh
Thermal correction to Energy 0.117783 Eh
Thermal correction to Enthalpy 0.118728 Eh
Thermal correction to Gibbs Free Energy 0.063880 Eh
Sum of electronic and zero-point Energies -1315.778388 Eh
Sum of electronic and thermal Energies -1315.766515 Eh
Sum of electronic and thermal Enthalpies -1315.765570 Eh
Sum of electronic and thermal Free Energies -1315.820418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3516 -2.9853 -2.0243 4.3058

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5907 -89.3002 -94.6330 3.3561 3.3678 -3.1672

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