GENERAL INFO

Title: 000154496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97642
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: -539.288292781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7139 1.0617 -0.0012 1.2794

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0801 -158.6618 -157.9948 -6.5546 0.0078 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -539.288375337 Eh
Zero-point correction 0.116313 Eh
Thermal correction to Energy 0.135044 Eh
Thermal correction to Enthalpy 0.135989 Eh
Thermal correction to Gibbs Free Energy 0.062999 Eh
Sum of electronic and zero-point Energies -539.172062 Eh
Sum of electronic and thermal Energies -539.153331 Eh
Sum of electronic and thermal Enthalpies -539.152387 Eh
Sum of electronic and thermal Free Energies -539.225376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5396 1.1605 0.0004 1.2798

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3038 -155.9036 -157.9939 8.0367 0.0033 0.0001

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