GENERAL INFO

Title: 000280615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8BrNO3
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: -716.850017945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1589 -5.4936 0.7438 5.6635

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6614 -113.9687 -100.3464 1.7208 0.6435 1.1333

JOB |

Energies

Energy Value Units
SCF Done: -716.850041432 Eh
Zero-point correction 0.165377 Eh
Thermal correction to Energy 0.179613 Eh
Thermal correction to Enthalpy 0.180557 Eh
Thermal correction to Gibbs Free Energy 0.122343 Eh
Sum of electronic and zero-point Energies -716.684665 Eh
Sum of electronic and thermal Energies -716.670429 Eh
Sum of electronic and thermal Enthalpies -716.669485 Eh
Sum of electronic and thermal Free Energies -716.727699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6446 5.0078 0.0083 5.6632

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6470 -107.7611 -100.3418 3.2622 -0.0086 -0.0071

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