GENERAL INFO

Title: 000188015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 Cl 3 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: -1620.85543727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6668 2.4157 0.0000 2.5060

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6839 -87.0020 -94.6744 0.5536 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1620.85559085 Eh
Zero-point correction 0.059446 Eh
Thermal correction to Energy 0.069256 Eh
Thermal correction to Enthalpy 0.070200 Eh
Thermal correction to Gibbs Free Energy 0.021287 Eh
Sum of electronic and zero-point Energies -1620.796145 Eh
Sum of electronic and thermal Energies -1620.786335 Eh
Sum of electronic and thermal Enthalpies -1620.785391 Eh
Sum of electronic and thermal Free Energies -1620.834304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9624 -2.3142 0.0000 2.5063

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1802 -86.2776 -94.6731 -0.7447 0.0000 0.0000

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