GENERAL INFO

Title: 000134817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 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: -691.542253980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0842 4.9106 -0.0010 8.6197

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8655 -119.3385 -103.6569 -7.1269 0.3080 0.3360

JOB |

Energies

Energy Value Units
SCF Done: -691.542335027 Eh
Zero-point correction 0.146347 Eh
Thermal correction to Energy 0.162421 Eh
Thermal correction to Enthalpy 0.163365 Eh
Thermal correction to Gibbs Free Energy 0.099579 Eh
Sum of electronic and zero-point Energies -691.395988 Eh
Sum of electronic and thermal Energies -691.379914 Eh
Sum of electronic and thermal Enthalpies -691.378970 Eh
Sum of electronic and thermal Free Energies -691.442756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0401 8.6158 0.2686 8.6201

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6481 -98.7423 -124.6945 -0.0251 -0.0287 3.6024

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