GENERAL INFO

Title: 000096218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Br 1 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: -471.104835685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5913 -1.8819 -1.3183 6.0451

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1080 -74.6196 -72.1766 3.7519 2.6899 3.6505

JOB |

Energies

Energy Value Units
SCF Done: -471.104866519 Eh
Zero-point correction 0.108821 Eh
Thermal correction to Energy 0.117607 Eh
Thermal correction to Enthalpy 0.118551 Eh
Thermal correction to Gibbs Free Energy 0.073275 Eh
Sum of electronic and zero-point Energies -470.996045 Eh
Sum of electronic and thermal Energies -470.987260 Eh
Sum of electronic and thermal Enthalpies -470.986316 Eh
Sum of electronic and thermal Free Energies -471.031592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2072 -4.9872 1.1760 6.0449

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9091 -79.1379 -70.5355 4.3428 3.1817 -0.9469

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