GENERAL INFO

Title: 000225818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12Br2O4
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: -638.960840905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0271 -1.8382 0.0109 1.8385

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9537 -87.2992 -104.8724 0.0247 -6.7815 0.1134

JOB |

Energies

Energy Value Units
SCF Done: -638.960917774 Eh
Zero-point correction 0.193740 Eh
Thermal correction to Energy 0.210448 Eh
Thermal correction to Enthalpy 0.211393 Eh
Thermal correction to Gibbs Free Energy 0.144699 Eh
Sum of electronic and zero-point Energies -638.767178 Eh
Sum of electronic and thermal Energies -638.750469 Eh
Sum of electronic and thermal Enthalpies -638.749525 Eh
Sum of electronic and thermal Free Energies -638.816219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0241 1.8387 0.0203 1.8390

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3551 -86.0138 -103.4772 0.0059 5.0786 -0.0273

Report data Creative Commons License
This HTML file Creative Commons License