GENERAL INFO

Title: 000083226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 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: -143.272736715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1824 -0.8807 0.0000 2.3534

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0407 -46.7840 -50.5880 -0.5469 0.0001 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -143.272688252 Eh
Zero-point correction 0.059185 Eh
Thermal correction to Energy 0.065748 Eh
Thermal correction to Enthalpy 0.066692 Eh
Thermal correction to Gibbs Free Energy 0.026200 Eh
Sum of electronic and zero-point Energies -143.213504 Eh
Sum of electronic and thermal Energies -143.206941 Eh
Sum of electronic and thermal Enthalpies -143.205996 Eh
Sum of electronic and thermal Free Energies -143.246488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0464 2.1079 0.0000 2.3533

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1607 -42.9583 -50.5882 -1.9242 0.0000 0.0003

Report data Creative Commons License
This HTML file Creative Commons License