GENERAL INFO

Title: 000062759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 Br 2 O 2
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: -563.494555181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3348 -0.5894 0.1246 3.3887

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4870 -99.1120 -105.2992 -0.8204 -10.0823 -0.1823

JOB |

Energies

Energy Value Units
SCF Done: -563.494543914 Eh
Zero-point correction 0.173635 Eh
Thermal correction to Energy 0.188771 Eh
Thermal correction to Enthalpy 0.189716 Eh
Thermal correction to Gibbs Free Energy 0.126358 Eh
Sum of electronic and zero-point Energies -563.320909 Eh
Sum of electronic and thermal Energies -563.305773 Eh
Sum of electronic and thermal Enthalpies -563.304828 Eh
Sum of electronic and thermal Free Energies -563.368186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2686 0.8824 0.1387 3.3884

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2038 -99.3008 -105.3570 -0.6175 10.2081 1.6057

Report data Creative Commons License
This HTML file Creative Commons License