GENERAL INFO

Title: 000049972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 3 Br 7
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: -552.054136830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3880 -0.5745 0.0247 0.6936

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9481 -172.0963 -172.0030 -0.2922 3.0850 0.3785

JOB |

Energies

Energy Value Units
SCF Done: -552.054150302 Eh
Zero-point correction 0.105969 Eh
Thermal correction to Energy 0.126304 Eh
Thermal correction to Enthalpy 0.127249 Eh
Thermal correction to Gibbs Free Energy 0.048756 Eh
Sum of electronic and zero-point Energies -551.948181 Eh
Sum of electronic and thermal Energies -551.927846 Eh
Sum of electronic and thermal Enthalpies -551.926902 Eh
Sum of electronic and thermal Free Energies -552.005394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3905 0.5528 0.1528 0.6939

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9552 -171.7921 -171.9794 0.1398 -3.0449 -0.3609

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