GENERAL INFO

Title: 000228569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14Br4O4
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: -1009.39652932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7860 -2.2334 2.8032 4.0045

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7481 -186.3381 -184.6635 5.0545 9.0801 1.6196

JOB |

Energies

Energy Value Units
SCF Done: -1009.39652867 Eh
Zero-point correction 0.269188 Eh
Thermal correction to Energy 0.295478 Eh
Thermal correction to Enthalpy 0.296422 Eh
Thermal correction to Gibbs Free Energy 0.206178 Eh
Sum of electronic and zero-point Energies -1009.127341 Eh
Sum of electronic and thermal Energies -1009.101051 Eh
Sum of electronic and thermal Enthalpies -1009.100107 Eh
Sum of electronic and thermal Free Energies -1009.190351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3770 2.3741 -2.9163 4.0046

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.1888 -185.8070 -184.5895 -2.2398 -8.8337 -2.8241

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