GENERAL INFO

Title: 000044848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 Br 3 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: -502.620718196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7091 0.0012 0.7984 1.8864

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5650 -103.5863 -110.7310 -0.0214 -6.7462 -0.0230

JOB |

Energies

Energy Value Units
SCF Done: -502.620717682 Eh
Zero-point correction 0.196510 Eh
Thermal correction to Energy 0.212792 Eh
Thermal correction to Enthalpy 0.213736 Eh
Thermal correction to Gibbs Free Energy 0.148713 Eh
Sum of electronic and zero-point Energies -502.424208 Eh
Sum of electronic and thermal Energies -502.407926 Eh
Sum of electronic and thermal Enthalpies -502.406982 Eh
Sum of electronic and thermal Free Energies -502.472004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7173 0.0035 -0.7803 1.8863

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4760 -103.5863 -111.2079 -0.0173 7.4456 0.0116

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