GENERAL INFO

Title: 000236376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10Br2O2
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: -411.359802625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0144 2.2430 -3.8067 4.5333

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9258 -75.1425 -81.5381 -2.8708 -2.6704 3.2827

JOB |

Energies

Energy Value Units
SCF Done: -411.359759211 Eh
Zero-point correction 0.151362 Eh
Thermal correction to Energy 0.163893 Eh
Thermal correction to Enthalpy 0.164837 Eh
Thermal correction to Gibbs Free Energy 0.111193 Eh
Sum of electronic and zero-point Energies -411.208397 Eh
Sum of electronic and thermal Energies -411.195866 Eh
Sum of electronic and thermal Enthalpies -411.194922 Eh
Sum of electronic and thermal Free Energies -411.248566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2912 1.7804 3.9644 4.5336

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4680 -71.6870 -79.6132 1.3672 3.2503 -1.2765

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