GENERAL INFO

Title: 000261784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7Br2NO2
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: -730.666992981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6399 -4.6339 0.0002 4.9155

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2264 -127.8232 -126.3352 -13.2279 -0.0036 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -730.667060678 Eh
Zero-point correction 0.167283 Eh
Thermal correction to Energy 0.182392 Eh
Thermal correction to Enthalpy 0.183336 Eh
Thermal correction to Gibbs Free Energy 0.123359 Eh
Sum of electronic and zero-point Energies -730.499777 Eh
Sum of electronic and thermal Energies -730.484669 Eh
Sum of electronic and thermal Enthalpies -730.483724 Eh
Sum of electronic and thermal Free Energies -730.543702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3976 -4.2910 -0.0002 4.9154

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3931 -120.8573 -126.3373 21.9226 -0.0024 -0.0022

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