GENERAL INFO

Title: 000069276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42423
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: -501.020031948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9503 1.4068 0.0004 3.2686

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0622 -80.7197 -89.5122 -1.6661 -0.0030 0.0073

JOB |

Energies

Energy Value Units
SCF Done: -501.020016848 Eh
Zero-point correction 0.108015 Eh
Thermal correction to Energy 0.119355 Eh
Thermal correction to Enthalpy 0.120299 Eh
Thermal correction to Gibbs Free Energy 0.066653 Eh
Sum of electronic and zero-point Energies -500.912002 Eh
Sum of electronic and thermal Energies -500.900662 Eh
Sum of electronic and thermal Enthalpies -500.899717 Eh
Sum of electronic and thermal Free Energies -500.953364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8835 -0.0011 1.5391 3.2686

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4684 -89.5125 -80.4015 0.0055 -1.7198 -0.0006

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