GENERAL INFO

Title: 000076300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 Br 1 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: -398.581902283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4591 -2.5620 0.0162 4.3046

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8989 -68.2191 -62.4854 -3.8362 0.0692 -0.0334

JOB |

Energies

Energy Value Units
SCF Done: -398.581905743 Eh
Zero-point correction 0.162119 Eh
Thermal correction to Energy 0.173614 Eh
Thermal correction to Enthalpy 0.174558 Eh
Thermal correction to Gibbs Free Energy 0.120748 Eh
Sum of electronic and zero-point Energies -398.419787 Eh
Sum of electronic and thermal Energies -398.408292 Eh
Sum of electronic and thermal Enthalpies -398.407347 Eh
Sum of electronic and thermal Free Energies -398.461157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5167 -2.4823 0.0039 4.3045

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8890 -68.0226 -62.4842 -0.5358 0.0222 -0.0348

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