GENERAL INFO

Title: 000036335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Br 2 N 1 O 1
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: -465.215090504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1262 1.4648 -2.7661 3.3265

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0331 -89.1450 -93.2820 3.4350 -9.5644 0.7026

JOB |

Energies

Energy Value Units
SCF Done: -465.215105121 Eh
Zero-point correction 0.131409 Eh
Thermal correction to Energy 0.143783 Eh
Thermal correction to Enthalpy 0.144727 Eh
Thermal correction to Gibbs Free Energy 0.089915 Eh
Sum of electronic and zero-point Energies -465.083696 Eh
Sum of electronic and thermal Energies -465.071322 Eh
Sum of electronic and thermal Enthalpies -465.070378 Eh
Sum of electronic and thermal Free Energies -465.125190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7228 -0.7968 -2.7315 3.3263

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0017 -70.6785 -94.9709 -0.9257 -2.7310 -8.5507

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