GENERAL INFO

Title: 000241607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5Br2NO
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: -425.951217896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7991 0.7653 -2.5389 3.8558

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0484 -76.1928 -85.9075 7.6259 -10.0763 -3.8741

JOB |

Energies

Energy Value Units
SCF Done: -425.951244018 Eh
Zero-point correction 0.104102 Eh
Thermal correction to Energy 0.114695 Eh
Thermal correction to Enthalpy 0.115639 Eh
Thermal correction to Gibbs Free Energy 0.065265 Eh
Sum of electronic and zero-point Energies -425.847142 Eh
Sum of electronic and thermal Energies -425.836549 Eh
Sum of electronic and thermal Enthalpies -425.835605 Eh
Sum of electronic and thermal Free Energies -425.885979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8964 1.9440 -2.7368 3.8556

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3248 -69.5932 -87.8095 -3.4752 2.2093 10.3675

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