GENERAL INFO

Title: 000253391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18Cl3NO2
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: -2280.67167637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2662 -0.1884 -2.4152 2.7335

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1475 -163.8667 -168.6743 1.6073 7.6770 6.6148

JOB |

Energies

Energy Value Units
SCF Done: -2280.67167610 Eh
Zero-point correction 0.320794 Eh
Thermal correction to Energy 0.344669 Eh
Thermal correction to Enthalpy 0.345613 Eh
Thermal correction to Gibbs Free Energy 0.261297 Eh
Sum of electronic and zero-point Energies -2280.350882 Eh
Sum of electronic and thermal Energies -2280.327007 Eh
Sum of electronic and thermal Enthalpies -2280.326063 Eh
Sum of electronic and thermal Free Energies -2280.410380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4517 -2.1869 0.7642 2.7339

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.1807 -169.9779 -160.3501 6.4802 -2.4226 -5.4776

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