GENERAL INFO

Title: 000279568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H9BrO4
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: -966.273754560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5121 -2.3544 -1.5254 2.8517

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4502 -140.7993 -135.2950 -12.3905 1.7586 -3.0648

JOB |

Energies

Energy Value Units
SCF Done: -966.273784453 Eh
Zero-point correction 0.212050 Eh
Thermal correction to Energy 0.230217 Eh
Thermal correction to Enthalpy 0.231161 Eh
Thermal correction to Gibbs Free Energy 0.162566 Eh
Sum of electronic and zero-point Energies -966.061734 Eh
Sum of electronic and thermal Energies -966.043567 Eh
Sum of electronic and thermal Enthalpies -966.042623 Eh
Sum of electronic and thermal Free Energies -966.111219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6855 -2.3549 -1.4553 2.8519

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4291 -136.1843 -134.9253 -15.2632 2.0703 -2.0561

Report data Creative Commons License
This HTML file Creative Commons License