GENERAL INFO

Title: 000262298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H9Br3O3
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: -917.854849409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1972 0.4180 -2.5322 3.3785

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9675 -153.1393 -166.1918 -1.0366 8.1888 -2.7738

JOB |

Energies

Energy Value Units
SCF Done: -917.854864377 Eh
Zero-point correction 0.209210 Eh
Thermal correction to Energy 0.230286 Eh
Thermal correction to Enthalpy 0.231230 Eh
Thermal correction to Gibbs Free Energy 0.152597 Eh
Sum of electronic and zero-point Energies -917.645654 Eh
Sum of electronic and thermal Energies -917.624579 Eh
Sum of electronic and thermal Enthalpies -917.623634 Eh
Sum of electronic and thermal Free Energies -917.702267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2292 0.0889 -2.5378 3.3790

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0879 -154.0473 -165.6491 -0.0557 9.3120 -4.3086

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