GENERAL INFO

Title: 000266532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8Br2N2O2
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: -671.721273674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7557 -0.3003 -0.0481 0.8146

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7689 -108.6594 -104.1974 -8.0210 -15.0438 -2.2474

JOB |

Energies

Energy Value Units
SCF Done: -671.721267886 Eh
Zero-point correction 0.162919 Eh
Thermal correction to Energy 0.178522 Eh
Thermal correction to Enthalpy 0.179466 Eh
Thermal correction to Gibbs Free Energy 0.117167 Eh
Sum of electronic and zero-point Energies -671.558349 Eh
Sum of electronic and thermal Energies -671.542746 Eh
Sum of electronic and thermal Enthalpies -671.541802 Eh
Sum of electronic and thermal Free Energies -671.604101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7952 0.1340 0.1102 0.8140

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4163 -114.5210 -100.1851 14.3757 9.5584 -2.0077

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