GENERAL INFO

Title: 000011653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 1 Br 2 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: -76.8060377403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4678 0.0004 -0.9819 1.0876

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2196 -57.2862 -55.8418 -0.0041 0.4517 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -76.8060365926 Eh
Zero-point correction 0.016976 Eh
Thermal correction to Energy 0.022390 Eh
Thermal correction to Enthalpy 0.023335 Eh
Thermal correction to Gibbs Free Energy -0.016588 Eh
Sum of electronic and zero-point Energies -76.789061 Eh
Sum of electronic and thermal Energies -76.783646 Eh
Sum of electronic and thermal Enthalpies -76.782702 Eh
Sum of electronic and thermal Free Energies -76.822625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4815 0.0011 0.9753 1.0877

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5049 -57.2863 -55.6360 0.0018 0.6885 -0.0004

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