GENERAL INFO

Title: 000142702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 Br 2
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: -183.757297330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3050 1.2690 -1.4972 3.0274

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9066 -58.4281 -55.2135 -0.8458 -1.6562 0.2216

JOB |

Energies

Energy Value Units
SCF Done: -183.757239675 Eh
Zero-point correction 0.110341 Eh
Thermal correction to Energy 0.118606 Eh
Thermal correction to Enthalpy 0.119550 Eh
Thermal correction to Gibbs Free Energy 0.075936 Eh
Sum of electronic and zero-point Energies -183.646899 Eh
Sum of electronic and thermal Energies -183.638634 Eh
Sum of electronic and thermal Enthalpies -183.637690 Eh
Sum of electronic and thermal Free Energies -183.681304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0253 2.7097 0.8782 3.0274

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5003 -54.3245 -54.4087 1.5976 -0.3671 0.1754

Report data Creative Commons License
This HTML file Creative Commons License