GENERAL INFO

Title: 000057405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Cl 3 O 2
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: -1839.94254812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5923 -0.6196 0.8987 3.7545

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3856 -90.6558 -99.5795 0.1138 -0.3696 1.1654

JOB |

Energies

Energy Value Units
SCF Done: -1839.94251324 Eh
Zero-point correction 0.149958 Eh
Thermal correction to Energy 0.165751 Eh
Thermal correction to Enthalpy 0.166695 Eh
Thermal correction to Gibbs Free Energy 0.105191 Eh
Sum of electronic and zero-point Energies -1839.792555 Eh
Sum of electronic and thermal Energies -1839.776763 Eh
Sum of electronic and thermal Enthalpies -1839.775818 Eh
Sum of electronic and thermal Free Energies -1839.837322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5563 -0.6068 1.0405 3.7548

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7674 -90.9243 -99.5068 0.2959 -1.0397 1.7259

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