GENERAL INFO

Title: 000187998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 Cl 2 O 9
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: -2139.71760652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3286 -1.4462 1.2008 4.7191

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4297 -155.3377 -160.9317 26.2314 -7.5339 -0.5113

JOB |

Energies

Energy Value Units
SCF Done: -2139.71749460 Eh
Zero-point correction 0.313773 Eh
Thermal correction to Energy 0.340134 Eh
Thermal correction to Enthalpy 0.341079 Eh
Thermal correction to Gibbs Free Energy 0.253639 Eh
Sum of electronic and zero-point Energies -2139.403722 Eh
Sum of electronic and thermal Energies -2139.377360 Eh
Sum of electronic and thermal Enthalpies -2139.376416 Eh
Sum of electronic and thermal Free Energies -2139.463855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4453 -1.3898 0.7572 4.7186

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7799 -152.0645 -160.4109 26.1595 -4.4334 -1.6704

Report data Creative Commons License
This HTML file Creative Commons License