GENERAL INFO

Title: 000078731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Br 1 N 1 O 4
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: -676.570071271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6966 -8.8011 -0.0204 8.8286

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4536 -83.1946 -88.8852 3.1845 0.0660 0.0419

JOB |

Energies

Energy Value Units
SCF Done: -676.570064312 Eh
Zero-point correction 0.130026 Eh
Thermal correction to Energy 0.142217 Eh
Thermal correction to Enthalpy 0.143161 Eh
Thermal correction to Gibbs Free Energy 0.089065 Eh
Sum of electronic and zero-point Energies -676.440038 Eh
Sum of electronic and thermal Energies -676.427847 Eh
Sum of electronic and thermal Enthalpies -676.426903 Eh
Sum of electronic and thermal Free Energies -676.480999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3740 8.8207 0.0018 8.8286

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0240 -82.9320 -88.8854 14.2150 -0.0116 -0.0085

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