GENERAL INFO

Title: 000241315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11Cl3O4
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: -2143.76471781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5057 -1.2139 -0.5991 2.0248

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1320 -124.1820 -136.1911 4.9466 -5.5606 -2.3553

JOB |

Energies

Energy Value Units
SCF Done: -2143.76478560 Eh
Zero-point correction 0.209691 Eh
Thermal correction to Energy 0.229012 Eh
Thermal correction to Enthalpy 0.229956 Eh
Thermal correction to Gibbs Free Energy 0.157933 Eh
Sum of electronic and zero-point Energies -2143.555095 Eh
Sum of electronic and thermal Energies -2143.535774 Eh
Sum of electronic and thermal Enthalpies -2143.534830 Eh
Sum of electronic and thermal Free Energies -2143.606853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7143 -0.8905 -0.6092 2.0255

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8166 -126.2508 -136.4271 5.7832 -6.0203 -1.2607

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