GENERAL INFO

Title: 000099519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 Br 2 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: -412.521844705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0023 -0.0329 4.9855 4.9856

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4901 -84.1726 -84.6537 -4.8530 -0.0240 0.0033

JOB |

Energies

Energy Value Units
SCF Done: -412.521782116 Eh
Zero-point correction 0.175843 Eh
Thermal correction to Energy 0.188952 Eh
Thermal correction to Enthalpy 0.189896 Eh
Thermal correction to Gibbs Free Energy 0.129976 Eh
Sum of electronic and zero-point Energies -412.345939 Eh
Sum of electronic and thermal Energies -412.332831 Eh
Sum of electronic and thermal Enthalpies -412.331886 Eh
Sum of electronic and thermal Free Energies -412.391806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 4.9852 0.0011 4.9852

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9101 -76.5109 -82.7515 -0.0059 1.0890 0.0041

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