GENERAL INFO

Title: 000290664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8Br4
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: -362.645840878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.0015 0.0000 0.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1781 -105.4426 -103.9854 -5.0956 0.0031 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -362.645893736 Eh
Zero-point correction 0.137511 Eh
Thermal correction to Energy 0.150399 Eh
Thermal correction to Enthalpy 0.151343 Eh
Thermal correction to Gibbs Free Energy 0.093922 Eh
Sum of electronic and zero-point Energies -362.508383 Eh
Sum of electronic and thermal Energies -362.495495 Eh
Sum of electronic and thermal Enthalpies -362.494551 Eh
Sum of electronic and thermal Free Energies -362.551972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.0015 0.0000 0.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7070 -104.9114 -103.9851 3.8981 -0.0001 0.0001

Report data Creative Commons License
This HTML file Creative Commons License