GENERAL INFO

Title: 000226391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11Cl3O3
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: -2030.53704713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3899 -1.9538 -1.8308 3.0168

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8410 -110.9024 -120.9978 5.1488 11.8580 -2.2861

JOB |

Energies

Energy Value Units
SCF Done: -2030.53700905 Eh
Zero-point correction 0.197333 Eh
Thermal correction to Energy 0.215833 Eh
Thermal correction to Enthalpy 0.216777 Eh
Thermal correction to Gibbs Free Energy 0.146938 Eh
Sum of electronic and zero-point Energies -2030.339676 Eh
Sum of electronic and thermal Energies -2030.321176 Eh
Sum of electronic and thermal Enthalpies -2030.320232 Eh
Sum of electronic and thermal Free Energies -2030.390071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4320 -2.5032 0.8872 3.0173

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0218 -114.0875 -118.0756 -10.9484 9.2984 5.6026

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