GENERAL INFO

Title: 000076624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Br 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: -459.781886486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7068 1.5369 -0.0454 1.6923

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8674 -96.3014 -100.0378 -5.2175 0.0741 -0.0059

JOB |

Energies

Energy Value Units
SCF Done: -459.781904118 Eh
Zero-point correction 0.102936 Eh
Thermal correction to Energy 0.115137 Eh
Thermal correction to Enthalpy 0.116081 Eh
Thermal correction to Gibbs Free Energy 0.061982 Eh
Sum of electronic and zero-point Energies -459.678968 Eh
Sum of electronic and thermal Energies -459.666767 Eh
Sum of electronic and thermal Enthalpies -459.665823 Eh
Sum of electronic and thermal Free Energies -459.719922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6241 -0.4735 0.0437 1.6923

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6674 -91.5029 -100.0390 -5.9629 -0.0168 -0.0371

Report data Creative Commons License
This HTML file Creative Commons License