GENERAL INFO

Title: 000277529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H4BrClO4
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: -1080.78048502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1382 0.1850 0.0069 0.2310

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6024 -93.5979 -95.6362 19.7560 -1.6795 -0.9607

JOB |

Energies

Energy Value Units
SCF Done: -1080.78051933 Eh
Zero-point correction 0.105630 Eh
Thermal correction to Energy 0.118834 Eh
Thermal correction to Enthalpy 0.119778 Eh
Thermal correction to Gibbs Free Energy 0.061908 Eh
Sum of electronic and zero-point Energies -1080.674890 Eh
Sum of electronic and thermal Energies -1080.661685 Eh
Sum of electronic and thermal Enthalpies -1080.660741 Eh
Sum of electronic and thermal Free Energies -1080.718611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2059 -0.1034 -0.0154 0.2310

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7124 -77.5502 -95.7790 -12.4496 0.0294 -0.0099

Report data Creative Commons License
This HTML file Creative Commons License