GENERAL INFO

Title: 000212618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3HCl5O2
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: -2564.89890108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0381 -1.6886 -0.6131 2.0749

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0792 -88.7131 -93.1717 -6.6957 -2.6562 -1.2116

JOB |

Energies

Energy Value Units
SCF Done: -2564.89876549 Eh
Zero-point correction 0.039326 Eh
Thermal correction to Energy 0.050799 Eh
Thermal correction to Enthalpy 0.051743 Eh
Thermal correction to Gibbs Free Energy -0.000432 Eh
Sum of electronic and zero-point Energies -2564.859439 Eh
Sum of electronic and thermal Energies -2564.847967 Eh
Sum of electronic and thermal Enthalpies -2564.847022 Eh
Sum of electronic and thermal Free Energies -2564.899197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6349 1.9517 -0.3044 2.0749

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5795 -85.4921 -93.0785 -7.0535 1.8787 2.0715

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