GENERAL INFO

Title: 000125708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 Br 2 N 2 O 2
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: -672.936753561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -5.4043 -0.0004 5.4043

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6703 -137.7300 -112.5518 0.0044 7.8502 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -672.936741469 Eh
Zero-point correction 0.184604 Eh
Thermal correction to Energy 0.199875 Eh
Thermal correction to Enthalpy 0.200820 Eh
Thermal correction to Gibbs Free Energy 0.139121 Eh
Sum of electronic and zero-point Energies -672.752137 Eh
Sum of electronic and thermal Energies -672.736866 Eh
Sum of electronic and thermal Enthalpies -672.735922 Eh
Sum of electronic and thermal Free Energies -672.797621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4037 0.0003 0.0000 5.4037

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7061 -104.4975 -107.7248 0.0024 -0.0008 -10.0253

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