GENERAL INFO

Title: 000184213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 Br 1 Cl 1 O 4
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: -1080.77837080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4071 3.3089 -1.3622 3.6014

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3188 -85.4386 -100.1567 -2.1896 3.5186 5.5912

JOB |

Energies

Energy Value Units
SCF Done: -1080.77837832 Eh
Zero-point correction 0.105326 Eh
Thermal correction to Energy 0.118544 Eh
Thermal correction to Enthalpy 0.119488 Eh
Thermal correction to Gibbs Free Energy 0.063462 Eh
Sum of electronic and zero-point Energies -1080.673053 Eh
Sum of electronic and thermal Energies -1080.659835 Eh
Sum of electronic and thermal Enthalpies -1080.658890 Eh
Sum of electronic and thermal Free Energies -1080.714916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3432 -3.3037 1.3917 3.6013

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5875 -84.5351 -100.6407 4.8456 -4.5866 5.3338

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