GENERAL INFO

Title: 000296141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186468
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: -745.785402484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1840 3.2386 0.8881 4.0059

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6768 -137.3096 -144.1507 -1.2961 -3.4534 2.7706

JOB |

Energies

Energy Value Units
SCF Done: -745.785415573 Eh
Zero-point correction 0.197898 Eh
Thermal correction to Energy 0.217031 Eh
Thermal correction to Enthalpy 0.217975 Eh
Thermal correction to Gibbs Free Energy 0.146722 Eh
Sum of electronic and zero-point Energies -745.587517 Eh
Sum of electronic and thermal Energies -745.568385 Eh
Sum of electronic and thermal Enthalpies -745.567440 Eh
Sum of electronic and thermal Free Energies -745.638694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6903 2.5711 1.4815 4.0054

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2134 -133.4625 -143.4048 -2.4272 -0.5508 5.0037

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