GENERAL INFO

Title: 000171507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 Cl 2 O 2
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: -1727.91393100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7130 2.5629 -1.5864 4.0553

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6610 -135.4775 -130.3102 -8.3137 -4.2892 -13.6197

JOB |

Energies

Energy Value Units
SCF Done: -1727.91391303 Eh
Zero-point correction 0.305096 Eh
Thermal correction to Energy 0.326234 Eh
Thermal correction to Enthalpy 0.327179 Eh
Thermal correction to Gibbs Free Energy 0.253771 Eh
Sum of electronic and zero-point Energies -1727.608817 Eh
Sum of electronic and thermal Energies -1727.587679 Eh
Sum of electronic and thermal Enthalpies -1727.586734 Eh
Sum of electronic and thermal Free Energies -1727.660142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0333 -2.1837 1.5730 4.0551

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5478 -133.0963 -130.1725 7.5999 5.2570 -13.3466

Report data Creative Commons License
This HTML file Creative Commons License