GENERAL INFO

Title: 000179067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 Br 1 Cl 1 N 3 O 1
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: -1136.52378232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3786 2.0014 -2.2194 3.2911

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6741 -111.0916 -115.5486 -12.8877 11.2633 5.4546

JOB |

Energies

Energy Value Units
SCF Done: -1136.52381775 Eh
Zero-point correction 0.182513 Eh
Thermal correction to Energy 0.198585 Eh
Thermal correction to Enthalpy 0.199529 Eh
Thermal correction to Gibbs Free Energy 0.135985 Eh
Sum of electronic and zero-point Energies -1136.341305 Eh
Sum of electronic and thermal Energies -1136.325233 Eh
Sum of electronic and thermal Enthalpies -1136.324289 Eh
Sum of electronic and thermal Free Energies -1136.387833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3334 -2.4722 1.7139 3.2904

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9222 -109.9975 -113.6309 15.9801 -8.6267 5.1831

Report data Creative Commons License
This HTML file Creative Commons License