GENERAL INFO

Title: 000252790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12Cl3NO2
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: -1972.58287021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0258 3.6634 -0.8732 5.5127

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9553 -117.0021 -113.9576 -16.3198 1.1964 4.2329

JOB |

Energies

Energy Value Units
SCF Done: -1972.58289161 Eh
Zero-point correction 0.205610 Eh
Thermal correction to Energy 0.222923 Eh
Thermal correction to Enthalpy 0.223867 Eh
Thermal correction to Gibbs Free Energy 0.158680 Eh
Sum of electronic and zero-point Energies -1972.377282 Eh
Sum of electronic and thermal Energies -1972.359969 Eh
Sum of electronic and thermal Enthalpies -1972.359025 Eh
Sum of electronic and thermal Free Energies -1972.424212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5435 -2.3386 -3.5157 5.5123

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9571 -108.0443 -118.3781 -10.1623 -14.0173 1.5146

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