GENERAL INFO

Title: 000163881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Cl 3 I 1 O 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: -2000.66408283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4673 -0.2685 0.0004 0.5390

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9716 -130.3360 -140.5603 3.1209 -0.0014 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -2000.66404335 Eh
Zero-point correction 0.124151 Eh
Thermal correction to Energy 0.139899 Eh
Thermal correction to Enthalpy 0.140843 Eh
Thermal correction to Gibbs Free Energy 0.077908 Eh
Sum of electronic and zero-point Energies -2000.539892 Eh
Sum of electronic and thermal Energies -2000.524145 Eh
Sum of electronic and thermal Enthalpies -2000.523201 Eh
Sum of electronic and thermal Free Energies -2000.586135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4913 -0.2200 -0.0004 0.5383

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1450 -131.2920 -140.5600 -4.9718 -0.0009 0.0006

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