GENERAL INFO

Title: 000232203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23Cl3O3
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: -2342.10897589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7396 -1.0615 -2.1758 5.3220

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6676 -169.0670 -177.0021 -2.7470 -3.6147 3.3854

JOB |

Energies

Energy Value Units
SCF Done: -2342.10886672 Eh
Zero-point correction 0.379643 Eh
Thermal correction to Energy 0.404330 Eh
Thermal correction to Enthalpy 0.405275 Eh
Thermal correction to Gibbs Free Energy 0.321775 Eh
Sum of electronic and zero-point Energies -2341.729224 Eh
Sum of electronic and thermal Energies -2341.704536 Eh
Sum of electronic and thermal Enthalpies -2341.703592 Eh
Sum of electronic and thermal Free Energies -2341.787091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8822 -1.5124 -1.4808 5.3212

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2433 -177.3288 -167.4634 1.2077 2.8026 1.0571

Report data Creative Commons License
This HTML file Creative Commons License