GENERAL INFO

Title: 000262380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H12Br2O2
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: -907.277277073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6154 0.3459 0.0687 2.6390

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4411 -143.5719 -156.6871 -3.8251 -0.1720 3.5993

JOB |

Energies

Energy Value Units
SCF Done: -907.277286777 Eh
Zero-point correction 0.250444 Eh
Thermal correction to Energy 0.270483 Eh
Thermal correction to Enthalpy 0.271427 Eh
Thermal correction to Gibbs Free Energy 0.196900 Eh
Sum of electronic and zero-point Energies -907.026843 Eh
Sum of electronic and thermal Energies -907.006804 Eh
Sum of electronic and thermal Enthalpies -907.005859 Eh
Sum of electronic and thermal Free Energies -907.080386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6194 0.3089 0.0878 2.6390

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4330 -144.0658 -156.5134 -3.0945 -0.3817 3.8747

Report data Creative Commons License
This HTML file Creative Commons License