GENERAL INFO

Title: 000187497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 Cl 6 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: -2988.36860391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0029 0.0034 -1.5433 2.5285

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7676 -104.8398 -101.1298 -2.2603 3.8292 -0.1810

JOB |

Energies

Energy Value Units
SCF Done: -2988.36862066 Eh
Zero-point correction 0.055323 Eh
Thermal correction to Energy 0.067291 Eh
Thermal correction to Enthalpy 0.068235 Eh
Thermal correction to Gibbs Free Energy 0.016019 Eh
Sum of electronic and zero-point Energies -2988.313298 Eh
Sum of electronic and thermal Energies -2988.301329 Eh
Sum of electronic and thermal Enthalpies -2988.300385 Eh
Sum of electronic and thermal Free Energies -2988.352601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0278 -0.5352 -1.4124 2.5285

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6564 -104.4636 -101.0536 -0.6624 4.9041 1.1838

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