GENERAL INFO

Title: 000297681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18Cl2O6
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: -2066.57112188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3771 3.5144 -3.2354 6.4790

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7181 -172.6728 -161.0174 -11.5514 5.5673 2.6863

JOB |

Energies

Energy Value Units
SCF Done: -2066.57109803 Eh
Zero-point correction 0.325078 Eh
Thermal correction to Energy 0.351950 Eh
Thermal correction to Enthalpy 0.352894 Eh
Thermal correction to Gibbs Free Energy 0.265972 Eh
Sum of electronic and zero-point Energies -2066.246020 Eh
Sum of electronic and thermal Energies -2066.219148 Eh
Sum of electronic and thermal Enthalpies -2066.218204 Eh
Sum of electronic and thermal Free Energies -2066.305126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1604 -1.6464 1.1493 6.4793

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1813 -160.2045 -158.5691 -1.5003 -1.0809 2.8109

Report data Creative Commons License
This HTML file Creative Commons License