GENERAL INFO

Title: 000178329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 3 Br 5 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: -675.577800456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8914 2.6717 0.0002 2.8164

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4603 -145.6036 -157.6315 5.2980 -0.0006 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -675.577665715 Eh
Zero-point correction 0.112516 Eh
Thermal correction to Energy 0.130581 Eh
Thermal correction to Enthalpy 0.131525 Eh
Thermal correction to Gibbs Free Energy 0.061156 Eh
Sum of electronic and zero-point Energies -675.465149 Eh
Sum of electronic and thermal Energies -675.447084 Eh
Sum of electronic and thermal Enthalpies -675.446140 Eh
Sum of electronic and thermal Free Energies -675.516510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6637 2.7366 -0.0001 2.8160

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9022 -141.0321 -157.6313 -5.7230 -0.0006 0.0002

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