GENERAL INFO

Title: 000281015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10Br3NO2
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: -745.790738028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5966 -5.5464 -1.1122 5.8778

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9529 -132.0292 -142.8428 -3.2231 -6.6548 -1.4141

JOB |

Energies

Energy Value Units
SCF Done: -745.790792146 Eh
Zero-point correction 0.197751 Eh
Thermal correction to Energy 0.216096 Eh
Thermal correction to Enthalpy 0.217040 Eh
Thermal correction to Gibbs Free Energy 0.146850 Eh
Sum of electronic and zero-point Energies -745.593041 Eh
Sum of electronic and thermal Energies -745.574696 Eh
Sum of electronic and thermal Enthalpies -745.573752 Eh
Sum of electronic and thermal Free Energies -745.643942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6451 0.1417 1.6296 5.8773

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5956 -124.2934 -142.6215 -0.3583 0.0121 6.7927

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