GENERAL INFO

Title: 000229693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14Br2O2
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: -489.866863723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4900 2.4563 -3.0348 4.6307

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9312 -93.3865 -95.0018 4.3175 -0.5693 1.6343

JOB |

Energies

Energy Value Units
SCF Done: -489.866848772 Eh
Zero-point correction 0.206596 Eh
Thermal correction to Energy 0.222154 Eh
Thermal correction to Enthalpy 0.223098 Eh
Thermal correction to Gibbs Free Energy 0.160884 Eh
Sum of electronic and zero-point Energies -489.660253 Eh
Sum of electronic and thermal Energies -489.644695 Eh
Sum of electronic and thermal Enthalpies -489.643751 Eh
Sum of electronic and thermal Free Energies -489.705964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1387 -1.8882 2.8336 4.6310

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8666 -90.9000 -94.1797 -1.3718 -2.0985 -0.3539

Report data Creative Commons License
This HTML file Creative Commons License