GENERAL INFO

Title: 000087797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Br 2 O 1
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: -411.104454893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5936 2.4024 -1.7304 3.3624

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9872 -75.6972 -85.7947 -8.5408 6.0827 0.1261

JOB |

Energies

Energy Value Units
SCF Done: -411.104461572 Eh
Zero-point correction 0.138736 Eh
Thermal correction to Energy 0.149773 Eh
Thermal correction to Enthalpy 0.150717 Eh
Thermal correction to Gibbs Free Energy 0.098018 Eh
Sum of electronic and zero-point Energies -410.965725 Eh
Sum of electronic and thermal Energies -410.954689 Eh
Sum of electronic and thermal Enthalpies -410.953745 Eh
Sum of electronic and thermal Free Energies -411.006444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4305 2.8804 0.9824 3.3628

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1828 -74.4340 -84.4570 9.0044 3.8626 -1.7845

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