GENERAL INFO

Title: 000266453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9BrN2O2
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: -697.069757792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2310 -0.0138 -0.0202 6.2311

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7026 -100.7320 -108.0355 -0.7703 -2.9570 -8.2718

JOB |

Energies

Energy Value Units
SCF Done: -697.069779160 Eh
Zero-point correction 0.181955 Eh
Thermal correction to Energy 0.195893 Eh
Thermal correction to Enthalpy 0.196837 Eh
Thermal correction to Gibbs Free Energy 0.137634 Eh
Sum of electronic and zero-point Energies -696.887824 Eh
Sum of electronic and thermal Energies -696.873886 Eh
Sum of electronic and thermal Enthalpies -696.872942 Eh
Sum of electronic and thermal Free Energies -696.932145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6262 -2.6711 -0.1846 6.2308

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0378 -113.1891 -95.3690 -1.9709 0.5651 -0.1243

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