GENERAL INFO

Title: 000224162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H2Br4O4
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: -659.705348705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0002 0.0000 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8320 -119.9995 -135.9285 0.0097 -15.8700 -0.0107

JOB |

Energies

Energy Value Units
SCF Done: -659.705353594 Eh
Zero-point correction 0.083296 Eh
Thermal correction to Energy 0.100315 Eh
Thermal correction to Enthalpy 0.101259 Eh
Thermal correction to Gibbs Free Energy 0.033876 Eh
Sum of electronic and zero-point Energies -659.622057 Eh
Sum of electronic and thermal Energies -659.605039 Eh
Sum of electronic and thermal Enthalpies -659.604095 Eh
Sum of electronic and thermal Free Energies -659.671477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0000 0.0000 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9994 -110.3818 -136.3789 0.0301 -0.0339 -15.5030

Report data Creative Commons License
This HTML file Creative Commons License