GENERAL INFO

Title: 000087871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 5 Br 5 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: -600.655009378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5517 0.0005 1.3938 2.9075

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8055 -139.4660 -147.8745 0.0004 3.0630 -0.0036

JOB |

Energies

Energy Value Units
SCF Done: -600.655027098 Eh
Zero-point correction 0.119781 Eh
Thermal correction to Energy 0.139098 Eh
Thermal correction to Enthalpy 0.140042 Eh
Thermal correction to Gibbs Free Energy 0.065921 Eh
Sum of electronic and zero-point Energies -600.535246 Eh
Sum of electronic and thermal Energies -600.515929 Eh
Sum of electronic and thermal Enthalpies -600.514985 Eh
Sum of electronic and thermal Free Energies -600.589106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5866 0.0003 -1.3283 2.9078

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3365 -139.4656 -148.1583 0.0021 -3.6739 0.0010

Report data Creative Commons License
This HTML file Creative Commons License