GENERAL INFO

Title: 000270675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11BrO
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: -665.948073610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1762 2.3281 0.0007 2.6083

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0652 -93.6441 -111.6142 14.4153 0.0028 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -665.948081392 Eh
Zero-point correction 0.211026 Eh
Thermal correction to Energy 0.225382 Eh
Thermal correction to Enthalpy 0.226326 Eh
Thermal correction to Gibbs Free Energy 0.168347 Eh
Sum of electronic and zero-point Energies -665.737055 Eh
Sum of electronic and thermal Energies -665.722700 Eh
Sum of electronic and thermal Enthalpies -665.721756 Eh
Sum of electronic and thermal Free Energies -665.779735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2428 -2.2932 0.0007 2.6084

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5586 -93.2987 -111.6142 15.8378 -0.0034 -0.0007

Report data Creative Commons License
This HTML file Creative Commons License