GENERAL INFO

Title: 000153888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98006
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: -539.284638204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8192 0.5664 -0.2316 1.0224

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7119 -157.5342 -159.5613 2.5148 6.1925 0.9570

JOB |

Energies

Energy Value Units
SCF Done: -539.284651277 Eh
Zero-point correction 0.116284 Eh
Thermal correction to Energy 0.135023 Eh
Thermal correction to Enthalpy 0.135967 Eh
Thermal correction to Gibbs Free Energy 0.062504 Eh
Sum of electronic and zero-point Energies -539.168367 Eh
Sum of electronic and thermal Energies -539.149628 Eh
Sum of electronic and thermal Enthalpies -539.148684 Eh
Sum of electronic and thermal Free Energies -539.222148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8335 0.5387 0.2460 1.0225

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4390 -157.3749 -158.1519 -1.8044 7.1100 -1.6641

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