GENERAL INFO

Title: 000246947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13Br2NO2
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: -543.936341018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2033 -0.5615 2.4994 3.3788

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6002 -97.7094 -96.1447 2.3716 -2.9343 -0.4544

JOB |

Energies

Energy Value Units
SCF Done: -543.936263724 Eh
Zero-point correction 0.205095 Eh
Thermal correction to Energy 0.219365 Eh
Thermal correction to Enthalpy 0.220309 Eh
Thermal correction to Gibbs Free Energy 0.161211 Eh
Sum of electronic and zero-point Energies -543.731168 Eh
Sum of electronic and thermal Energies -543.716899 Eh
Sum of electronic and thermal Enthalpies -543.715955 Eh
Sum of electronic and thermal Free Energies -543.775053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2303 1.1435 2.2681 3.3802

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4958 -95.5345 -96.8694 -0.4899 0.2922 2.0240

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