GENERAL INFO

Title: 000186239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 Cl 2 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: -1879.30877933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7527 0.8186 0.6010 2.0257

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4692 -152.9318 -153.2110 -25.8571 1.8850 -4.8125

JOB |

Energies

Energy Value Units
SCF Done: -1879.30878703 Eh
Zero-point correction 0.331400 Eh
Thermal correction to Energy 0.356105 Eh
Thermal correction to Enthalpy 0.357050 Eh
Thermal correction to Gibbs Free Energy 0.273686 Eh
Sum of electronic and zero-point Energies -1878.977387 Eh
Sum of electronic and thermal Energies -1878.952682 Eh
Sum of electronic and thermal Enthalpies -1878.951737 Eh
Sum of electronic and thermal Free Energies -1879.035101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4916 1.3500 0.2323 2.0252

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8272 -145.7427 -150.0153 -21.2368 12.0784 -4.8347

Report data Creative Commons License
This HTML file Creative Commons License