GENERAL INFO

Title: 000291943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H3Cl3O3
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: -1835.45080349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2139 -0.8910 -0.3495 0.9807

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0094 -101.9779 -87.3286 -4.3395 -1.0236 -4.8260

JOB |

Energies

Energy Value Units
SCF Done: -1835.45073573 Eh
Zero-point correction 0.079349 Eh
Thermal correction to Energy 0.090378 Eh
Thermal correction to Enthalpy 0.091323 Eh
Thermal correction to Gibbs Free Energy 0.040535 Eh
Sum of electronic and zero-point Energies -1835.371387 Eh
Sum of electronic and thermal Energies -1835.360357 Eh
Sum of electronic and thermal Enthalpies -1835.359413 Eh
Sum of electronic and thermal Free Energies -1835.410200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2236 0.9513 0.0826 0.9807

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8169 -103.2935 -85.8712 3.9566 -0.2846 -0.0361

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