GENERAL INFO

Title: 000140844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 Br 3 I 1
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: -281.053822180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3754 0.0001 0.0000 0.3754

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6559 -96.0501 -103.0970 -0.0005 -0.0002 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -281.053822180 Eh
Zero-point correction 0.057508 Eh
Thermal correction to Energy 0.068175 Eh
Thermal correction to Enthalpy 0.069119 Eh
Thermal correction to Gibbs Free Energy 0.016179 Eh
Sum of electronic and zero-point Energies -280.996315 Eh
Sum of electronic and thermal Energies -280.985647 Eh
Sum of electronic and thermal Enthalpies -280.984703 Eh
Sum of electronic and thermal Free Energies -281.037643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3754 -0.0001 0.0000 0.3754

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2198 -96.0501 -103.0970 0.0004 0.0002 -0.0002

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