GENERAL INFO

Title: 000011854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 1 Br 5
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: -295.773027409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.6830 0.0001 0.6830

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5324 -103.0028 -111.6278 0.0003 -0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -295.773027407 Eh
Zero-point correction 0.047587 Eh
Thermal correction to Energy 0.059664 Eh
Thermal correction to Enthalpy 0.060608 Eh
Thermal correction to Gibbs Free Energy 0.004247 Eh
Sum of electronic and zero-point Energies -295.725440 Eh
Sum of electronic and thermal Energies -295.713363 Eh
Sum of electronic and thermal Enthalpies -295.712419 Eh
Sum of electronic and thermal Free Energies -295.768781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.6830 -0.0001 0.6830

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5324 -102.6997 -111.6278 0.0001 -0.0001 -0.0001

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