GENERAL INFO

Title: 000201793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Br 2 O 4
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: -635.376168629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6937 -0.4697 0.0148 0.8378

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7558 -101.8741 -100.6371 -12.5553 1.5481 -0.1965

JOB |

Energies

Energy Value Units
SCF Done: -635.376157190 Eh
Zero-point correction 0.126623 Eh
Thermal correction to Energy 0.139919 Eh
Thermal correction to Enthalpy 0.140863 Eh
Thermal correction to Gibbs Free Energy 0.084554 Eh
Sum of electronic and zero-point Energies -635.249534 Eh
Sum of electronic and thermal Energies -635.236238 Eh
Sum of electronic and thermal Enthalpies -635.235294 Eh
Sum of electronic and thermal Free Energies -635.291604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5468 -0.6329 0.0495 0.8378

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8229 -90.7563 -100.7029 -13.5946 0.0774 0.0785

Report data Creative Commons License
This HTML file Creative Commons License