GENERAL INFO

Title: 000293230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13Br3O2
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: -807.054030787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7315 -0.0149 1.4858 1.6562

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9855 -164.8065 -143.3901 7.0921 6.5102 1.2775

JOB |

Energies

Energy Value Units
SCF Done: -807.054021836 Eh
Zero-point correction 0.240514 Eh
Thermal correction to Energy 0.263098 Eh
Thermal correction to Enthalpy 0.264043 Eh
Thermal correction to Gibbs Free Energy 0.185027 Eh
Sum of electronic and zero-point Energies -806.813508 Eh
Sum of electronic and thermal Energies -806.790923 Eh
Sum of electronic and thermal Enthalpies -806.789979 Eh
Sum of electronic and thermal Free Energies -806.868994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9514 0.0825 1.3544 1.6572

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5397 -166.3908 -140.3689 2.2660 7.0651 0.1504

Report data Creative Commons License
This HTML file Creative Commons License