GENERAL INFO

Title: 000287885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184589
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: -696.993852200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1793 -1.8917 0.3455 2.2558

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7074 -106.9085 -111.2559 4.9601 -6.1863 -3.3638

JOB |

Energies

Energy Value Units
SCF Done: -696.993855795 Eh
Zero-point correction 0.177516 Eh
Thermal correction to Energy 0.193493 Eh
Thermal correction to Enthalpy 0.194437 Eh
Thermal correction to Gibbs Free Energy 0.131817 Eh
Sum of electronic and zero-point Energies -696.816339 Eh
Sum of electronic and thermal Energies -696.800363 Eh
Sum of electronic and thermal Enthalpies -696.799419 Eh
Sum of electronic and thermal Free Energies -696.862039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9378 1.1937 1.6690 2.2561

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0934 -111.4991 -104.7304 3.7134 6.7839 3.8109

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