GENERAL INFO

Title: 000285853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12Br2O2
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: -564.730812348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4363 1.0603 -0.0003 4.5612

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1792 -100.5221 -103.4034 -2.8892 -0.4007 -3.8377

JOB |

Energies

Energy Value Units
SCF Done: -564.730840802 Eh
Zero-point correction 0.197082 Eh
Thermal correction to Energy 0.212918 Eh
Thermal correction to Enthalpy 0.213862 Eh
Thermal correction to Gibbs Free Energy 0.150921 Eh
Sum of electronic and zero-point Energies -564.533759 Eh
Sum of electronic and thermal Energies -564.517923 Eh
Sum of electronic and thermal Enthalpies -564.516978 Eh
Sum of electronic and thermal Free Energies -564.579920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3857 -1.2440 -0.1514 4.5613

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3547 -100.3418 -102.5433 -5.5647 0.3840 4.0468

Report data Creative Commons License
This HTML file Creative Commons License