GENERAL INFO

Title: 000079177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51566
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: -398.579030109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6827 -1.9665 -0.0342 4.1750

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4773 -66.0645 -62.5450 4.7599 0.0995 0.1554

JOB |

Energies

Energy Value Units
SCF Done: -398.579038902 Eh
Zero-point correction 0.160174 Eh
Thermal correction to Energy 0.170746 Eh
Thermal correction to Enthalpy 0.171690 Eh
Thermal correction to Gibbs Free Energy 0.123314 Eh
Sum of electronic and zero-point Energies -398.418865 Eh
Sum of electronic and thermal Energies -398.408293 Eh
Sum of electronic and thermal Enthalpies -398.407349 Eh
Sum of electronic and thermal Free Energies -398.455725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5782 2.1506 -0.0329 4.1749

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3665 -66.5247 -62.5431 2.4930 -0.0609 -0.1585

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