GENERAL INFO

Title: 000226582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9Br2NO2
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: -655.749971819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8308 -2.5925 0.6381 3.2373

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0110 -100.6933 -112.1670 -4.9333 -4.8057 -2.7535

JOB |

Energies

Energy Value Units
SCF Done: -655.749991000 Eh
Zero-point correction 0.175876 Eh
Thermal correction to Energy 0.190897 Eh
Thermal correction to Enthalpy 0.191841 Eh
Thermal correction to Gibbs Free Energy 0.130674 Eh
Sum of electronic and zero-point Energies -655.574115 Eh
Sum of electronic and thermal Energies -655.559094 Eh
Sum of electronic and thermal Enthalpies -655.558150 Eh
Sum of electronic and thermal Free Energies -655.619317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2161 -2.2216 -0.7947 3.2370

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3216 -100.0347 -111.9510 0.2865 -6.1958 3.8398

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