GENERAL INFO

Title: 000247890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18Cl2N2O3
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: -1798.33717655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9661 -1.1155 0.1610 1.4844

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6823 -155.0133 -137.2081 22.6986 -2.5280 -0.6433

JOB |

Energies

Energy Value Units
SCF Done: -1798.33717084 Eh
Zero-point correction 0.304727 Eh
Thermal correction to Energy 0.327412 Eh
Thermal correction to Enthalpy 0.328356 Eh
Thermal correction to Gibbs Free Energy 0.246036 Eh
Sum of electronic and zero-point Energies -1798.032444 Eh
Sum of electronic and thermal Energies -1798.009759 Eh
Sum of electronic and thermal Enthalpies -1798.008814 Eh
Sum of electronic and thermal Free Energies -1798.091135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9697 1.0978 -0.2406 1.4844

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7268 -154.9736 -137.3349 -21.7532 4.1250 1.0732

Report data Creative Commons License
This HTML file Creative Commons License