GENERAL INFO

Title: 000274405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12Br2O
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: -375.446105328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1094 4.6719 -0.8036 4.8686

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6493 -79.3134 -83.5957 -1.9930 4.7027 2.8207

JOB |

Energies

Energy Value Units
SCF Done: -375.446144903 Eh
Zero-point correction 0.174216 Eh
Thermal correction to Energy 0.187152 Eh
Thermal correction to Enthalpy 0.188096 Eh
Thermal correction to Gibbs Free Energy 0.133693 Eh
Sum of electronic and zero-point Energies -375.271929 Eh
Sum of electronic and thermal Energies -375.258993 Eh
Sum of electronic and thermal Enthalpies -375.258049 Eh
Sum of electronic and thermal Free Energies -375.312452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9638 2.5151 3.6775 4.8688

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6731 -76.8732 -81.0496 -3.8165 3.6278 2.9158

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