GENERAL INFO

Title: 000247268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7Br2NO3
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: -615.529225838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0681 -2.7609 -0.1059 2.7637

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0738 -106.8954 -102.4055 3.7465 0.8408 0.0550

JOB |

Energies

Energy Value Units
SCF Done: -615.529246504 Eh
Zero-point correction 0.140580 Eh
Thermal correction to Energy 0.154855 Eh
Thermal correction to Enthalpy 0.155799 Eh
Thermal correction to Gibbs Free Energy 0.097251 Eh
Sum of electronic and zero-point Energies -615.388667 Eh
Sum of electronic and thermal Energies -615.374392 Eh
Sum of electronic and thermal Enthalpies -615.373447 Eh
Sum of electronic and thermal Free Energies -615.431996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4201 2.7316 0.0081 2.7637

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1935 -108.5102 -102.4339 0.5532 -0.0126 -0.0012

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