GENERAL INFO

Title: 000077004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 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: -461.750678910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4606 -3.1286 -0.0010 4.6652

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8404 -78.9778 -82.0689 -1.8250 -0.0035 0.0058

JOB |

Energies

Energy Value Units
SCF Done: -461.750651846 Eh
Zero-point correction 0.079307 Eh
Thermal correction to Energy 0.088507 Eh
Thermal correction to Enthalpy 0.089451 Eh
Thermal correction to Gibbs Free Energy 0.042198 Eh
Sum of electronic and zero-point Energies -461.671345 Eh
Sum of electronic and thermal Energies -461.662145 Eh
Sum of electronic and thermal Enthalpies -461.661201 Eh
Sum of electronic and thermal Free Energies -461.708454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8395 -4.2872 0.0000 4.6651

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7705 -84.4803 -82.0689 -5.5537 -0.0049 0.0030

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