GENERAL INFO

Title: 000011745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6973
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: -398.577520281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0920 -3.1863 -0.1106 4.4413

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2378 -69.1788 -61.9826 5.0087 0.2163 -0.0150

JOB |

Energies

Energy Value Units
SCF Done: -398.577601214 Eh
Zero-point correction 0.160813 Eh
Thermal correction to Energy 0.172345 Eh
Thermal correction to Enthalpy 0.173289 Eh
Thermal correction to Gibbs Free Energy 0.121787 Eh
Sum of electronic and zero-point Energies -398.416788 Eh
Sum of electronic and thermal Energies -398.405256 Eh
Sum of electronic and thermal Enthalpies -398.404312 Eh
Sum of electronic and thermal Free Energies -398.455814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4934 2.7416 0.0309 4.4408

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1259 -67.2078 -61.9802 -3.3833 -0.0607 0.1992

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