GENERAL INFO

Title: 000158272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97146
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: -552.053589425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7101 0.4221 0.8129 1.1590

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3845 -172.3356 -174.2870 -0.4733 -0.5373 0.8851

JOB |

Energies

Energy Value Units
SCF Done: -552.053570853 Eh
Zero-point correction 0.105962 Eh
Thermal correction to Energy 0.126304 Eh
Thermal correction to Enthalpy 0.127248 Eh
Thermal correction to Gibbs Free Energy 0.048914 Eh
Sum of electronic and zero-point Energies -551.947609 Eh
Sum of electronic and thermal Energies -551.927267 Eh
Sum of electronic and thermal Enthalpies -551.926323 Eh
Sum of electronic and thermal Free Energies -552.004657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6869 0.8481 0.3904 1.1591

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0259 -171.8577 -174.3211 -1.1331 -0.3970 -0.5742

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