GENERAL INFO

Title: 000126420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Br 2 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: -501.047869779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0768 -2.9201 1.8206 4.6161

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8424 -92.0411 -85.9256 -11.1227 3.3792 -2.4119

JOB |

Energies

Energy Value Units
SCF Done: -501.047886550 Eh
Zero-point correction 0.108849 Eh
Thermal correction to Energy 0.119607 Eh
Thermal correction to Enthalpy 0.120551 Eh
Thermal correction to Gibbs Free Energy 0.069569 Eh
Sum of electronic and zero-point Energies -500.939037 Eh
Sum of electronic and thermal Energies -500.928280 Eh
Sum of electronic and thermal Enthalpies -500.927336 Eh
Sum of electronic and thermal Free Energies -500.978317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2963 2.5915 1.9303 4.6160

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2037 -92.4574 -85.2684 -11.8416 -2.7682 6.5104

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