GENERAL INFO

Title: 000184796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 1 Br 5 Cl 2 O 2
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: -1594.31765462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3569 0.2595 0.0000 0.4412

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4345 -174.4541 -180.5683 -3.6829 -0.0001 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1594.31769252 Eh
Zero-point correction 0.093210 Eh
Thermal correction to Energy 0.113976 Eh
Thermal correction to Enthalpy 0.114920 Eh
Thermal correction to Gibbs Free Energy 0.038183 Eh
Sum of electronic and zero-point Energies -1594.224482 Eh
Sum of electronic and thermal Energies -1594.203716 Eh
Sum of electronic and thermal Enthalpies -1594.202772 Eh
Sum of electronic and thermal Free Energies -1594.279510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3748 0.2311 0.0000 0.4403

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0363 -174.8199 -180.5686 4.2372 0.0000 0.0002

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