GENERAL INFO

Title: 000222555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H6Br4
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: -209.312043227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0202 0.4400 1.8135 1.8662

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9041 -91.2299 -80.0654 -0.1401 -0.0814 1.2524

JOB |

Energies

Energy Value Units
SCF Done: -209.312003041 Eh
Zero-point correction 0.091768 Eh
Thermal correction to Energy 0.102351 Eh
Thermal correction to Enthalpy 0.103295 Eh
Thermal correction to Gibbs Free Energy 0.050806 Eh
Sum of electronic and zero-point Energies -209.220235 Eh
Sum of electronic and thermal Energies -209.209652 Eh
Sum of electronic and thermal Enthalpies -209.208708 Eh
Sum of electronic and thermal Free Energies -209.261197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0051 -0.1925 1.8566 1.8666

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9112 -91.3524 -79.3036 -0.0046 0.0014 0.2285

Report data Creative Commons License
This HTML file Creative Commons License