GENERAL INFO

Title: 000072753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 10 Br 2 O 5
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: -1169.56425659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5217 -7.9920 0.8979 10.3543

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4760 -205.8010 -161.4319 15.9637 3.0799 -0.2221

JOB |

Energies

Energy Value Units
SCF Done: -1169.56431412 Eh
Zero-point correction 0.245682 Eh
Thermal correction to Energy 0.268750 Eh
Thermal correction to Enthalpy 0.269694 Eh
Thermal correction to Gibbs Free Energy 0.190117 Eh
Sum of electronic and zero-point Energies -1169.318632 Eh
Sum of electronic and thermal Energies -1169.295564 Eh
Sum of electronic and thermal Enthalpies -1169.294620 Eh
Sum of electronic and thermal Free Energies -1169.374197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1260 -6.2657 -1.3888 10.3547

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0464 -196.0781 -161.4422 -20.6334 3.2325 -2.6277

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