GENERAL INFO

Title: 000175764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 Br 2 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: -642.272465068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8177 -1.5408 -0.1770 7.9700

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5466 -112.1347 -109.0028 1.2859 0.3204 0.3875

JOB |

Energies

Energy Value Units
SCF Done: -642.272494200 Eh
Zero-point correction 0.248255 Eh
Thermal correction to Energy 0.264341 Eh
Thermal correction to Enthalpy 0.265286 Eh
Thermal correction to Gibbs Free Energy 0.203150 Eh
Sum of electronic and zero-point Energies -642.024240 Eh
Sum of electronic and thermal Energies -642.008153 Eh
Sum of electronic and thermal Enthalpies -642.007209 Eh
Sum of electronic and thermal Free Energies -642.069344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7851 -1.6958 -0.1849 7.9698

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9414 -111.7308 -108.9929 -1.8676 0.4168 0.2422

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