GENERAL INFO

Title: 000010552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7531
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: -143.278240961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8906 -2.1536 1.4823 2.7619

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1595 -46.2733 -48.3756 0.3268 2.3937 0.1406

JOB |

Energies

Energy Value Units
SCF Done: -143.278217658 Eh
Zero-point correction 0.059919 Eh
Thermal correction to Energy 0.066051 Eh
Thermal correction to Enthalpy 0.066996 Eh
Thermal correction to Gibbs Free Energy 0.027022 Eh
Sum of electronic and zero-point Energies -143.218299 Eh
Sum of electronic and thermal Energies -143.212166 Eh
Sum of electronic and thermal Enthalpies -143.211222 Eh
Sum of electronic and thermal Free Energies -143.251196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6221 2.5105 0.9690 2.7620

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9289 -43.1764 -47.8918 -0.0010 -1.9602 0.0782

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