GENERAL INFO

Title: 000281301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8Br2O3
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: -751.635833540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6969 -2.4149 0.3301 2.9699

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7548 -126.7529 -123.8827 -15.8072 2.2564 0.3079

JOB |

Energies

Energy Value Units
SCF Done: -751.635835609 Eh
Zero-point correction 0.173311 Eh
Thermal correction to Energy 0.189214 Eh
Thermal correction to Enthalpy 0.190158 Eh
Thermal correction to Gibbs Free Energy 0.125810 Eh
Sum of electronic and zero-point Energies -751.462525 Eh
Sum of electronic and thermal Energies -751.446622 Eh
Sum of electronic and thermal Enthalpies -751.445677 Eh
Sum of electronic and thermal Free Energies -751.510025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6469 -2.4715 0.0166 2.9700

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1204 -126.2712 -123.8535 -20.8304 0.0430 -0.0182

Report data Creative Commons License
This HTML file Creative Commons License