GENERAL INFO

Title: 000151681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 Br 1 N 3 O 2
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: -904.570252268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7101 -1.5845 -1.3891 2.2237

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5689 -132.2117 -133.8360 3.4663 0.7138 2.0886

JOB |

Energies

Energy Value Units
SCF Done: -904.570267183 Eh
Zero-point correction 0.221418 Eh
Thermal correction to Energy 0.238664 Eh
Thermal correction to Enthalpy 0.239608 Eh
Thermal correction to Gibbs Free Energy 0.175284 Eh
Sum of electronic and zero-point Energies -904.348850 Eh
Sum of electronic and thermal Energies -904.331603 Eh
Sum of electronic and thermal Enthalpies -904.330659 Eh
Sum of electronic and thermal Free Energies -904.394984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1087 1.9274 0.0168 2.2236

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1930 -126.9918 -135.2934 7.5055 0.0453 -0.0068

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