GENERAL INFO

Title: 000274411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10Br2O
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: -336.139741882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8516 1.6585 1.3149 2.2813

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5591 -76.6568 -71.9155 5.4495 -1.8525 -0.3325

JOB |

Energies

Energy Value Units
SCF Done: -336.139783590 Eh
Zero-point correction 0.145885 Eh
Thermal correction to Energy 0.157751 Eh
Thermal correction to Enthalpy 0.158695 Eh
Thermal correction to Gibbs Free Energy 0.106799 Eh
Sum of electronic and zero-point Energies -335.993899 Eh
Sum of electronic and thermal Energies -335.982033 Eh
Sum of electronic and thermal Enthalpies -335.981089 Eh
Sum of electronic and thermal Free Energies -336.032985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8136 1.8618 1.0366 2.2810

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9568 -71.6013 -67.5040 3.1546 -2.8340 -1.6492

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