GENERAL INFO

Title: 000217837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18Cl2O5
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: -1991.40764752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4412 1.5254 2.0618 4.2919

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2367 -162.2965 -156.5293 4.1603 -4.9353 7.7354

JOB |

Energies

Energy Value Units
SCF Done: -1991.40762439 Eh
Zero-point correction 0.323003 Eh
Thermal correction to Energy 0.347910 Eh
Thermal correction to Enthalpy 0.348854 Eh
Thermal correction to Gibbs Free Energy 0.263893 Eh
Sum of electronic and zero-point Energies -1991.084621 Eh
Sum of electronic and thermal Energies -1991.059715 Eh
Sum of electronic and thermal Enthalpies -1991.058771 Eh
Sum of electronic and thermal Free Energies -1991.143731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3925 -1.6007 -2.0858 4.2921

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4853 -163.6626 -155.8905 4.1997 -9.3789 -1.4376

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