GENERAL INFO

Title: 000117788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93302
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: -143.279177401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1680 1.0002 0.0000 1.0142

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2529 -44.8042 -50.6439 -0.5010 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -143.279155154 Eh
Zero-point correction 0.059461 Eh
Thermal correction to Energy 0.065920 Eh
Thermal correction to Enthalpy 0.066864 Eh
Thermal correction to Gibbs Free Energy 0.026733 Eh
Sum of electronic and zero-point Energies -143.219694 Eh
Sum of electronic and thermal Energies -143.213235 Eh
Sum of electronic and thermal Enthalpies -143.212291 Eh
Sum of electronic and thermal Free Energies -143.252422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0770 1.0111 0.0000 1.0140

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2802 -44.2216 -50.6438 0.0016 0.0000 0.0001

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