GENERAL INFO

Title: 000221399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132881
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: -2030.53089647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3846 0.2830 1.6604 4.6970

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9909 -114.5554 -122.8428 0.1063 3.5563 0.0330

JOB |

Energies

Energy Value Units
SCF Done: -2030.53080400 Eh
Zero-point correction 0.198272 Eh
Thermal correction to Energy 0.216115 Eh
Thermal correction to Enthalpy 0.217059 Eh
Thermal correction to Gibbs Free Energy 0.148940 Eh
Sum of electronic and zero-point Energies -2030.332532 Eh
Sum of electronic and thermal Energies -2030.314689 Eh
Sum of electronic and thermal Enthalpies -2030.313745 Eh
Sum of electronic and thermal Free Energies -2030.381864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5254 1.0763 -0.6575 4.6979

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2736 -114.6864 -120.3530 1.2801 5.5474 1.7659

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