GENERAL INFO

Title: 000079557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51248
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: -398.577370952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9921 0.6659 -0.0318 3.0655

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9137 -68.7704 -62.6082 -5.7396 -0.0669 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -398.577362196 Eh
Zero-point correction 0.162087 Eh
Thermal correction to Energy 0.173733 Eh
Thermal correction to Enthalpy 0.174677 Eh
Thermal correction to Gibbs Free Energy 0.119069 Eh
Sum of electronic and zero-point Energies -398.415275 Eh
Sum of electronic and thermal Energies -398.403629 Eh
Sum of electronic and thermal Enthalpies -398.402685 Eh
Sum of electronic and thermal Free Energies -398.458293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9680 -0.7662 0.0202 3.0654

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0728 -68.4895 -62.6086 6.4830 -0.0321 0.0712

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