GENERAL INFO

Title: 000149983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Br 2 N 1 O 3
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: -654.750801041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1224 1.3838 -1.8702 2.5831

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8680 -111.4394 -103.9885 11.3020 -3.4819 1.9113

JOB |

Energies

Energy Value Units
SCF Done: -654.750824026 Eh
Zero-point correction 0.167748 Eh
Thermal correction to Energy 0.183654 Eh
Thermal correction to Enthalpy 0.184598 Eh
Thermal correction to Gibbs Free Energy 0.121244 Eh
Sum of electronic and zero-point Energies -654.583076 Eh
Sum of electronic and thermal Energies -654.567170 Eh
Sum of electronic and thermal Enthalpies -654.566226 Eh
Sum of electronic and thermal Free Energies -654.629580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0290 -0.4895 1.5215 2.5829

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0661 -91.9982 -103.1801 -12.7236 1.0831 -1.2532

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