GENERAL INFO

Title: 000079224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Br 1 N 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: -488.233271714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8802 -1.6713 0.0481 6.1133

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1652 -71.9927 -73.7926 -4.5798 -0.1563 0.0781

JOB |

Energies

Energy Value Units
SCF Done: -488.233254908 Eh
Zero-point correction 0.116525 Eh
Thermal correction to Energy 0.125235 Eh
Thermal correction to Enthalpy 0.126180 Eh
Thermal correction to Gibbs Free Energy 0.081349 Eh
Sum of electronic and zero-point Energies -488.116730 Eh
Sum of electronic and thermal Energies -488.108020 Eh
Sum of electronic and thermal Enthalpies -488.107075 Eh
Sum of electronic and thermal Free Energies -488.151906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0781 -4.5540 0.0539 6.1133

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7702 -78.5524 -73.7917 -0.1199 -0.2359 0.0016

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