GENERAL INFO

Title: 000074727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 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: -2030.52222824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9707 -2.5841 0.3809 4.7528

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2700 -129.1689 -119.2563 11.9762 -1.8535 -0.3185

JOB |

Energies

Energy Value Units
SCF Done: -2030.52219791 Eh
Zero-point correction 0.197770 Eh
Thermal correction to Energy 0.215308 Eh
Thermal correction to Enthalpy 0.216252 Eh
Thermal correction to Gibbs Free Energy 0.149303 Eh
Sum of electronic and zero-point Energies -2030.324428 Eh
Sum of electronic and thermal Energies -2030.306890 Eh
Sum of electronic and thermal Enthalpies -2030.305946 Eh
Sum of electronic and thermal Free Energies -2030.372895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9184 -2.6892 0.0965 4.7534

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7761 -128.4423 -119.4957 -13.9206 0.4377 0.9557

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