GENERAL INFO

Title: 000297364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13BrO2
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: -551.971861106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2076 0.3023 -1.7923 2.1821

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7581 -79.9181 -89.0647 8.8622 -5.5857 0.3901

JOB |

Energies

Energy Value Units
SCF Done: -551.971796823 Eh
Zero-point correction 0.204505 Eh
Thermal correction to Energy 0.219784 Eh
Thermal correction to Enthalpy 0.220728 Eh
Thermal correction to Gibbs Free Energy 0.162053 Eh
Sum of electronic and zero-point Energies -551.767292 Eh
Sum of electronic and thermal Energies -551.752013 Eh
Sum of electronic and thermal Enthalpies -551.751069 Eh
Sum of electronic and thermal Free Energies -551.809744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0545 -0.6327 1.8035 2.1829

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6746 -72.5403 -89.1393 1.9044 -2.8527 3.4365

Report data Creative Commons License
This HTML file Creative Commons License