GENERAL INFO

Title: 000031067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 2 Cl 1 I 3 O 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: -836.960933547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2468 -0.2649 0.0116 3.2576

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8282 -112.4376 -121.1229 1.6124 -0.0148 0.0744

JOB |

Energies

Energy Value Units
SCF Done: -836.960918256 Eh
Zero-point correction 0.066774 Eh
Thermal correction to Energy 0.079471 Eh
Thermal correction to Enthalpy 0.080415 Eh
Thermal correction to Gibbs Free Energy 0.021786 Eh
Sum of electronic and zero-point Energies -836.894144 Eh
Sum of electronic and thermal Energies -836.881447 Eh
Sum of electronic and thermal Enthalpies -836.880503 Eh
Sum of electronic and thermal Free Energies -836.939132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0107 -2.5632 0.0005 3.2577

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9105 -126.3490 -121.1232 10.4048 0.0160 0.0107

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