GENERAL INFO

Title: 000263322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H19Cl3O2
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: -2264.64278451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3926 1.7224 -0.8465 2.3712

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7984 -161.4105 -163.0223 17.2290 10.4885 -7.5715

JOB |

Energies

Energy Value Units
SCF Done: -2264.64279779 Eh
Zero-point correction 0.327006 Eh
Thermal correction to Energy 0.352406 Eh
Thermal correction to Enthalpy 0.353351 Eh
Thermal correction to Gibbs Free Energy 0.267551 Eh
Sum of electronic and zero-point Energies -2264.315792 Eh
Sum of electronic and thermal Energies -2264.290391 Eh
Sum of electronic and thermal Enthalpies -2264.289447 Eh
Sum of electronic and thermal Free Energies -2264.375247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1243 -0.2882 -2.0674 2.3709

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4107 -161.0398 -158.3790 19.7855 -9.2395 3.2122

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