GENERAL INFO

Title: 000257466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6BrClO3
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: -1006.80859139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2319 0.7263 0.0220 0.7628

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4376 -91.9531 -92.2135 -10.9746 -0.5840 0.3195

JOB |

Energies

Energy Value Units
SCF Done: -1006.80859888 Eh
Zero-point correction 0.123175 Eh
Thermal correction to Energy 0.136365 Eh
Thermal correction to Enthalpy 0.137309 Eh
Thermal correction to Gibbs Free Energy 0.079466 Eh
Sum of electronic and zero-point Energies -1006.685424 Eh
Sum of electronic and thermal Energies -1006.672234 Eh
Sum of electronic and thermal Enthalpies -1006.671290 Eh
Sum of electronic and thermal Free Energies -1006.729133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5969 -0.4749 -0.0179 0.7630

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0775 -78.3193 -92.2383 9.9416 0.0917 -0.0198

Report data Creative Commons License
This HTML file Creative Commons License