GENERAL INFO

Title: 000225370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8Br2O2
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: -372.072517685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 0.4196 -0.0004 0.4196

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6147 -71.8107 -66.9217 0.0348 4.6998 -0.0155

JOB |

Energies

Energy Value Units
SCF Done: -372.072557414 Eh
Zero-point correction 0.127388 Eh
Thermal correction to Energy 0.136816 Eh
Thermal correction to Enthalpy 0.137760 Eh
Thermal correction to Gibbs Free Energy 0.090506 Eh
Sum of electronic and zero-point Energies -371.945170 Eh
Sum of electronic and thermal Energies -371.935742 Eh
Sum of electronic and thermal Enthalpies -371.934797 Eh
Sum of electronic and thermal Free Energies -371.982051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.4193 0.0006 0.4193

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8319 -71.2896 -65.7054 -0.0001 -1.2322 0.0008

Report data Creative Commons License
This HTML file Creative Commons License