GENERAL INFO

Title: 000241314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147025
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: -2143.76000594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6253 -0.1325 -1.2992 1.4479

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1911 -114.2438 -136.9452 6.6970 -4.8573 -8.6082

JOB |

Energies

Energy Value Units
SCF Done: -2143.75998447 Eh
Zero-point correction 0.209570 Eh
Thermal correction to Energy 0.228927 Eh
Thermal correction to Enthalpy 0.229872 Eh
Thermal correction to Gibbs Free Energy 0.157632 Eh
Sum of electronic and zero-point Energies -2143.550415 Eh
Sum of electronic and thermal Energies -2143.531057 Eh
Sum of electronic and thermal Enthalpies -2143.530113 Eh
Sum of electronic and thermal Free Energies -2143.602352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5396 0.1509 -1.3353 1.4480

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1444 -114.0029 -137.3248 6.7633 4.5315 8.4257

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