GENERAL INFO

Title: 000222639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24Cl2O3
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: -1882.73473097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0925 -1.4126 -0.8245 5.3488

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1378 -155.3224 -161.2016 -5.3168 -0.3727 2.1432

JOB |

Energies

Energy Value Units
SCF Done: -1882.73452914 Eh
Zero-point correction 0.389205 Eh
Thermal correction to Energy 0.411670 Eh
Thermal correction to Enthalpy 0.412614 Eh
Thermal correction to Gibbs Free Energy 0.336169 Eh
Sum of electronic and zero-point Energies -1882.345324 Eh
Sum of electronic and thermal Energies -1882.322860 Eh
Sum of electronic and thermal Enthalpies -1882.321915 Eh
Sum of electronic and thermal Free Energies -1882.398360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1361 -0.3385 -1.4524 5.3482

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5451 -161.9291 -154.4752 -1.2884 4.4265 0.0501

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