GENERAL INFO

Title: 000092429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Br 4 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: -662.800042357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3433 0.0000 0.0005 3.3433

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7901 -134.8012 -143.3331 -0.0003 0.0010 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -662.800042357 Eh
Zero-point correction 0.122902 Eh
Thermal correction to Energy 0.139330 Eh
Thermal correction to Enthalpy 0.140275 Eh
Thermal correction to Gibbs Free Energy 0.074954 Eh
Sum of electronic and zero-point Energies -662.677140 Eh
Sum of electronic and thermal Energies -662.660712 Eh
Sum of electronic and thermal Enthalpies -662.659768 Eh
Sum of electronic and thermal Free Energies -662.725089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3433 0.0000 0.0005 3.3433

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3863 -134.8012 -143.3331 0.0000 -0.0014 -0.0017

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