GENERAL INFO

Title: 000068408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 1 Br 1 I 2
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: -74.8530156774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0033 -0.5420 -0.8603 1.0168

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9597 -62.2333 -61.4986 -0.0115 -0.0025 -0.4787

JOB |

Energies

Energy Value Units
SCF Done: -74.8530177791 Eh
Zero-point correction 0.016638 Eh
Thermal correction to Energy 0.022189 Eh
Thermal correction to Enthalpy 0.023133 Eh
Thermal correction to Gibbs Free Energy -0.017716 Eh
Sum of electronic and zero-point Energies -74.836380 Eh
Sum of electronic and thermal Energies -74.830829 Eh
Sum of electronic and thermal Enthalpies -74.829885 Eh
Sum of electronic and thermal Free Energies -74.870734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.5500 0.8553 1.0168

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9596 -62.5082 -61.3275 -0.0005 0.0002 0.6266

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