GENERAL INFO

Title: 000018325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 Cl 3 O 4
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: -2262.65546552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8685 -0.2607 3.6093 6.0661

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3286 -152.0496 -155.0911 1.0384 11.4505 -10.3804

JOB |

Energies

Energy Value Units
SCF Done: -2262.65547256 Eh
Zero-point correction 0.312714 Eh
Thermal correction to Energy 0.337894 Eh
Thermal correction to Enthalpy 0.338838 Eh
Thermal correction to Gibbs Free Energy 0.250331 Eh
Sum of electronic and zero-point Energies -2262.342759 Eh
Sum of electronic and thermal Energies -2262.317579 Eh
Sum of electronic and thermal Enthalpies -2262.316635 Eh
Sum of electronic and thermal Free Energies -2262.405142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8830 1.4516 -3.2945 6.0667

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3437 -155.0415 -152.1026 -5.0723 13.1574 8.8621

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