GENERAL INFO

Title: 000052308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 7 Br 2 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: -805.715811200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3954 1.1143 0.0010 4.5345

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6856 -115.3602 -128.8816 -11.2985 0.0071 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -805.715831664 Eh
Zero-point correction 0.169409 Eh
Thermal correction to Energy 0.185560 Eh
Thermal correction to Enthalpy 0.186504 Eh
Thermal correction to Gibbs Free Energy 0.123454 Eh
Sum of electronic and zero-point Energies -805.546423 Eh
Sum of electronic and thermal Energies -805.530272 Eh
Sum of electronic and thermal Enthalpies -805.529328 Eh
Sum of electronic and thermal Free Energies -805.592378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3420 1.3066 0.0010 4.5344

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4635 -114.8244 -128.8817 -6.8751 0.0088 -0.0003

Report data Creative Commons License
This HTML file Creative Commons License