GENERAL INFO

Title: 000150369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 Br 1 N 1 O 4
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: -1060.68993817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5835 4.3027 -0.0137 5.0187

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9700 -155.1235 -131.2832 -11.9279 -0.0334 0.0381

JOB |

Energies

Energy Value Units
SCF Done: -1060.68987740 Eh
Zero-point correction 0.253709 Eh
Thermal correction to Energy 0.273396 Eh
Thermal correction to Enthalpy 0.274340 Eh
Thermal correction to Gibbs Free Energy 0.200565 Eh
Sum of electronic and zero-point Energies -1060.436168 Eh
Sum of electronic and thermal Energies -1060.416482 Eh
Sum of electronic and thermal Enthalpies -1060.415538 Eh
Sum of electronic and thermal Free Energies -1060.489313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8667 3.1993 -0.0168 5.0187

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1881 -163.1554 -131.2833 -15.6910 -0.0273 0.0414

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