GENERAL INFO

Title: 000056908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -792.919548745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0854 -0.0780 0.0016 5.0860

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2390 -98.9574 -114.4298 3.1071 -0.0078 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -792.919525174 Eh
Zero-point correction 0.179399 Eh
Thermal correction to Energy 0.194171 Eh
Thermal correction to Enthalpy 0.195115 Eh
Thermal correction to Gibbs Free Energy 0.136075 Eh
Sum of electronic and zero-point Energies -792.740126 Eh
Sum of electronic and thermal Energies -792.725354 Eh
Sum of electronic and thermal Enthalpies -792.724410 Eh
Sum of electronic and thermal Free Energies -792.783450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0841 0.1470 0.0013 5.0862

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3726 -98.7496 -114.4300 1.2714 -0.0067 -0.0020

Report data Creative Commons License
This HTML file Creative Commons License