GENERAL INFO

Title: 000006553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 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: -144.505676557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9917 -2.8739 0.0930 3.4978

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0754 -50.7211 -49.0848 2.2072 0.7384 -0.3287

JOB |

Energies

Energy Value Units
SCF Done: -144.505696555 Eh
Zero-point correction 0.083298 Eh
Thermal correction to Energy 0.089961 Eh
Thermal correction to Enthalpy 0.090905 Eh
Thermal correction to Gibbs Free Energy 0.050068 Eh
Sum of electronic and zero-point Energies -144.422398 Eh
Sum of electronic and thermal Energies -144.415735 Eh
Sum of electronic and thermal Enthalpies -144.414791 Eh
Sum of electronic and thermal Free Energies -144.455628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7373 3.4167 0.1340 3.4979

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0038 -45.3360 -48.9772 2.0962 -0.2131 0.0616

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