GENERAL INFO

Title: 000212013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18Cl2O
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: -1652.79707632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2695 -2.8476 -0.7525 5.1869

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4876 -123.6454 -129.5763 5.6887 -1.9133 7.8345

JOB |

Energies

Energy Value Units
SCF Done: -1652.79701404 Eh
Zero-point correction 0.301014 Eh
Thermal correction to Energy 0.321255 Eh
Thermal correction to Enthalpy 0.322199 Eh
Thermal correction to Gibbs Free Energy 0.248577 Eh
Sum of electronic and zero-point Energies -1652.496001 Eh
Sum of electronic and thermal Energies -1652.475759 Eh
Sum of electronic and thermal Enthalpies -1652.474815 Eh
Sum of electronic and thermal Free Energies -1652.548437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6200 2.3035 0.4947 5.1860

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9331 -120.5857 -130.6869 -0.4667 3.7928 7.1757

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