GENERAL INFO

Title: 000252556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8Br2O2
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: -372.107123978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6992 1.4232 -2.3439 3.8477

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3828 -75.2860 -73.8400 -2.6535 5.9704 -2.5513

JOB |

Energies

Energy Value Units
SCF Done: -372.107102709 Eh
Zero-point correction 0.124968 Eh
Thermal correction to Energy 0.136050 Eh
Thermal correction to Enthalpy 0.136994 Eh
Thermal correction to Gibbs Free Energy 0.081953 Eh
Sum of electronic and zero-point Energies -371.982135 Eh
Sum of electronic and thermal Energies -371.971052 Eh
Sum of electronic and thermal Enthalpies -371.970108 Eh
Sum of electronic and thermal Free Energies -372.025149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4281 2.3864 -1.7935 3.8480

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3182 -69.9200 -74.9154 -6.7080 4.7003 -4.0249

Report data Creative Commons License
This HTML file Creative Commons License