GENERAL INFO

Title: 000291859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H8Br4O7
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: -1345.36246408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6766 8.5816 0.0916 9.3365

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.9514 -227.7833 -205.8033 -17.2771 -1.6948 4.9092

JOB |

Energies

Energy Value Units
SCF Done: -1345.36236838 Eh
Zero-point correction 0.229962 Eh
Thermal correction to Energy 0.259504 Eh
Thermal correction to Enthalpy 0.260448 Eh
Thermal correction to Gibbs Free Energy 0.164325 Eh
Sum of electronic and zero-point Energies -1345.132406 Eh
Sum of electronic and thermal Energies -1345.102864 Eh
Sum of electronic and thermal Enthalpies -1345.101920 Eh
Sum of electronic and thermal Free Energies -1345.198043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2024 -4.5695 6.9733 9.3363

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.3558 -218.9383 -213.3159 -15.8058 24.5124 12.1082

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