GENERAL INFO

Title: 000154482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Br 6
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: -539.278679012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0003 2.7438 2.7438

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6930 -155.1938 -153.6134 4.6534 0.0005 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -539.278707190 Eh
Zero-point correction 0.116339 Eh
Thermal correction to Energy 0.135003 Eh
Thermal correction to Enthalpy 0.135947 Eh
Thermal correction to Gibbs Free Energy 0.062256 Eh
Sum of electronic and zero-point Energies -539.162368 Eh
Sum of electronic and thermal Energies -539.143704 Eh
Sum of electronic and thermal Enthalpies -539.142760 Eh
Sum of electronic and thermal Free Energies -539.216452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0003 2.7434 2.7434

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2262 -154.6626 -150.8358 4.0408 0.0005 -0.0006

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