GENERAL INFO

Title: 000046658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 Br 1 O 3
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: -473.705690072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5551 -0.3269 3.5927 5.0649

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6061 -63.5792 -72.4057 -0.9455 1.7279 2.1796

JOB |

Energies

Energy Value Units
SCF Done: -473.705663826 Eh
Zero-point correction 0.163733 Eh
Thermal correction to Energy 0.175550 Eh
Thermal correction to Enthalpy 0.176494 Eh
Thermal correction to Gibbs Free Energy 0.124830 Eh
Sum of electronic and zero-point Energies -473.541931 Eh
Sum of electronic and thermal Energies -473.530114 Eh
Sum of electronic and thermal Enthalpies -473.529169 Eh
Sum of electronic and thermal Free Energies -473.580834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4732 0.9018 3.5744 5.0649

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5363 -63.1703 -73.0589 -0.9984 -1.5994 -1.0177

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