GENERAL INFO

Title: 000195402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 Br 1 N 1 O 3
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: -678.811251622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2779 0.9373 0.3760 5.3737

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4126 -101.6649 -96.2644 6.7596 -0.5485 1.1542

JOB |

Energies

Energy Value Units
SCF Done: -678.811255695 Eh
Zero-point correction 0.160863 Eh
Thermal correction to Energy 0.173480 Eh
Thermal correction to Enthalpy 0.174424 Eh
Thermal correction to Gibbs Free Energy 0.120533 Eh
Sum of electronic and zero-point Energies -678.650393 Eh
Sum of electronic and thermal Energies -678.637776 Eh
Sum of electronic and thermal Enthalpies -678.636832 Eh
Sum of electronic and thermal Free Energies -678.690722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3421 -0.5813 0.0147 5.3736

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4810 -104.7780 -96.0577 -3.3246 0.0161 0.0304

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