GENERAL INFO

Title: 000077568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58690
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: -488.248216735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0786 3.3720 1.7820 4.9014

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6305 -69.7363 -72.8684 0.6674 -5.4558 -2.4701

JOB |

Energies

Energy Value Units
SCF Done: -488.248232533 Eh
Zero-point correction 0.118336 Eh
Thermal correction to Energy 0.128128 Eh
Thermal correction to Enthalpy 0.129072 Eh
Thermal correction to Gibbs Free Energy 0.080444 Eh
Sum of electronic and zero-point Energies -488.129897 Eh
Sum of electronic and thermal Energies -488.120105 Eh
Sum of electronic and thermal Enthalpies -488.119160 Eh
Sum of electronic and thermal Free Energies -488.167788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1030 4.0734 1.7352 4.9016

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0906 -69.4742 -70.9983 7.4199 -2.8532 -1.0255

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