GENERAL INFO

Title: 000074373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 1 I 1 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: -815.327359930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5496 0.1540 -0.0003 3.5529

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8425 -73.5889 -81.2180 -1.2540 0.0013 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -815.327437559 Eh
Zero-point correction 0.088323 Eh
Thermal correction to Energy 0.097518 Eh
Thermal correction to Enthalpy 0.098462 Eh
Thermal correction to Gibbs Free Energy 0.050903 Eh
Sum of electronic and zero-point Energies -815.239115 Eh
Sum of electronic and thermal Energies -815.229919 Eh
Sum of electronic and thermal Enthalpies -815.228975 Eh
Sum of electronic and thermal Free Energies -815.276535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5407 -0.2952 0.0003 3.5529

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8045 -73.8393 -81.2177 2.9987 -0.0017 -0.0018

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