GENERAL INFO

Title: 000153424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 6 Br 2 N 2 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: -822.874108779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9766 -138.0399 -135.0769 -22.4221 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -822.874012218 Eh
Zero-point correction 0.169419 Eh
Thermal correction to Energy 0.184822 Eh
Thermal correction to Enthalpy 0.185766 Eh
Thermal correction to Gibbs Free Energy 0.125022 Eh
Sum of electronic and zero-point Energies -822.704594 Eh
Sum of electronic and thermal Energies -822.689191 Eh
Sum of electronic and thermal Enthalpies -822.688246 Eh
Sum of electronic and thermal Free Energies -822.748990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4258 -142.5860 -135.0773 22.2583 -0.0001 0.0000

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