GENERAL INFO

Title: 000298874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11BrO2
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: -550.798898823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4190 0.0138 1.9263 3.0923

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1853 -81.2391 -86.1340 -2.5230 -2.2453 2.8444

JOB |

Energies

Energy Value Units
SCF Done: -550.798871194 Eh
Zero-point correction 0.186015 Eh
Thermal correction to Energy 0.199016 Eh
Thermal correction to Enthalpy 0.199960 Eh
Thermal correction to Gibbs Free Energy 0.142997 Eh
Sum of electronic and zero-point Energies -550.612856 Eh
Sum of electronic and thermal Energies -550.599856 Eh
Sum of electronic and thermal Enthalpies -550.598911 Eh
Sum of electronic and thermal Free Energies -550.655874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5910 0.1013 -1.6847 3.0922

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1520 -80.6357 -85.8819 2.0911 0.2161 -2.7310

Report data Creative Commons License
This HTML file Creative Commons License