GENERAL INFO

Title: 000128031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 7 Cl 3 O 3
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: -2142.33380035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6829 2.4811 -1.4193 2.9388

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0404 -139.3829 -139.0651 -6.3152 10.0471 -2.5590

JOB |

Energies

Energy Value Units
SCF Done: -2142.33377712 Eh
Zero-point correction 0.171325 Eh
Thermal correction to Energy 0.189495 Eh
Thermal correction to Enthalpy 0.190439 Eh
Thermal correction to Gibbs Free Energy 0.121614 Eh
Sum of electronic and zero-point Energies -2142.162452 Eh
Sum of electronic and thermal Energies -2142.144282 Eh
Sum of electronic and thermal Enthalpies -2142.143338 Eh
Sum of electronic and thermal Free Energies -2142.212163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5208 -1.4404 -2.5079 2.9386

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6384 -139.1080 -138.7229 10.2028 7.7666 3.1197

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