GENERAL INFO

Title: 000011049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 8 Br 4 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: -1195.11309575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6851 7.9128 -0.6619 9.2196

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.9573 -196.0751 -189.6950 36.6785 -0.8474 -2.6045

JOB |

Energies

Energy Value Units
SCF Done: -1195.11317561 Eh
Zero-point correction 0.225241 Eh
Thermal correction to Energy 0.251570 Eh
Thermal correction to Enthalpy 0.252514 Eh
Thermal correction to Gibbs Free Energy 0.163583 Eh
Sum of electronic and zero-point Energies -1194.887935 Eh
Sum of electronic and thermal Energies -1194.861606 Eh
Sum of electronic and thermal Enthalpies -1194.860661 Eh
Sum of electronic and thermal Free Energies -1194.949593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4355 6.5386 -0.9190 9.2203

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.1054 -171.4459 -189.8868 20.7717 -2.5483 -1.9892

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