GENERAL INFO

Title: 000008001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5648
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: -144.504554792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.1300 -0.0414 2.1304

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3665 -48.2985 -49.6066 0.0000 0.0000 0.0053

JOB |

Energies

Energy Value Units
SCF Done: -144.504555926 Eh
Zero-point correction 0.084056 Eh
Thermal correction to Energy 0.090772 Eh
Thermal correction to Enthalpy 0.091717 Eh
Thermal correction to Gibbs Free Energy 0.050144 Eh
Sum of electronic and zero-point Energies -144.420500 Eh
Sum of electronic and thermal Energies -144.413783 Eh
Sum of electronic and thermal Enthalpies -144.412839 Eh
Sum of electronic and thermal Free Energies -144.454412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.1304 0.0022 2.1304

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3665 -47.1190 -49.6063 0.0000 -0.0001 0.0027

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