GENERAL INFO

Title: 000088140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 Br 3 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: -670.906699476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9068 -2.6130 1.1543 3.4346

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5533 -122.0648 -128.8634 -0.4212 -2.6573 1.8943

JOB |

Energies

Energy Value Units
SCF Done: -670.906785219 Eh
Zero-point correction 0.210233 Eh
Thermal correction to Energy 0.229179 Eh
Thermal correction to Enthalpy 0.230124 Eh
Thermal correction to Gibbs Free Energy 0.159563 Eh
Sum of electronic and zero-point Energies -670.696552 Eh
Sum of electronic and thermal Energies -670.677606 Eh
Sum of electronic and thermal Enthalpies -670.676662 Eh
Sum of electronic and thermal Free Energies -670.747222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6767 2.9550 0.5049 3.4348

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1915 -122.7004 -128.2586 -2.2477 2.7062 -2.3239

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