GENERAL INFO

Title: 000089069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 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: -703.286225751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0281 0.0311 0.1796 0.1844

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5850 -148.4777 -138.3059 -12.5745 0.0377 0.0531

JOB |

Energies

Energy Value Units
SCF Done: -703.286318751 Eh
Zero-point correction 0.172661 Eh
Thermal correction to Energy 0.191712 Eh
Thermal correction to Enthalpy 0.192657 Eh
Thermal correction to Gibbs Free Energy 0.118990 Eh
Sum of electronic and zero-point Energies -703.113658 Eh
Sum of electronic and thermal Energies -703.094606 Eh
Sum of electronic and thermal Enthalpies -703.093662 Eh
Sum of electronic and thermal Free Energies -703.167328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0213 0.0361 -0.1799 0.1847

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7023 -144.3540 -138.2157 8.4026 0.0833 -0.0676

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