GENERAL INFO

Title: 000096734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 Br 1 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: -603.712044946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7284 -2.5243 -0.7747 3.1558

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7043 -82.3453 -93.4745 -13.2484 -4.0580 2.6902

JOB |

Energies

Energy Value Units
SCF Done: -603.712022047 Eh
Zero-point correction 0.158759 Eh
Thermal correction to Energy 0.171136 Eh
Thermal correction to Enthalpy 0.172080 Eh
Thermal correction to Gibbs Free Energy 0.117364 Eh
Sum of electronic and zero-point Energies -603.553263 Eh
Sum of electronic and thermal Energies -603.540886 Eh
Sum of electronic and thermal Enthalpies -603.539942 Eh
Sum of electronic and thermal Free Energies -603.594658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4681 1.9668 -0.0179 3.1559

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4193 -72.8352 -94.0347 7.3306 0.1226 -0.0891

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