GENERAL INFO

Title: 000037420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Br 6
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: -539.284749156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0575 -0.5960 -1.3286 1.4573

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0495 -157.6268 -155.3133 -2.6521 1.1368 0.1361

JOB |

Energies

Energy Value Units
SCF Done: -539.284796615 Eh
Zero-point correction 0.116286 Eh
Thermal correction to Energy 0.135009 Eh
Thermal correction to Enthalpy 0.135954 Eh
Thermal correction to Gibbs Free Energy 0.062594 Eh
Sum of electronic and zero-point Energies -539.168511 Eh
Sum of electronic and thermal Energies -539.149787 Eh
Sum of electronic and thermal Enthalpies -539.148843 Eh
Sum of electronic and thermal Free Energies -539.222203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0529 0.5790 -1.3362 1.4572

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4102 -157.1912 -154.7283 -2.4121 -1.4008 -0.2772

Report data Creative Commons License
This HTML file Creative Commons License