GENERAL INFO

Title: 000241615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19Cl2NO4
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: -1819.30215887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6996 -0.8825 -2.7989 5.5407

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1341 -137.8232 -151.0394 3.0972 7.2217 -7.1947

JOB |

Energies

Energy Value Units
SCF Done: -1819.30212228 Eh
Zero-point correction 0.311853 Eh
Thermal correction to Energy 0.336043 Eh
Thermal correction to Enthalpy 0.336987 Eh
Thermal correction to Gibbs Free Energy 0.254266 Eh
Sum of electronic and zero-point Energies -1818.990269 Eh
Sum of electronic and thermal Energies -1818.966080 Eh
Sum of electronic and thermal Enthalpies -1818.965136 Eh
Sum of electronic and thermal Free Energies -1819.047856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7190 2.7322 0.9826 5.5407

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3915 -154.3910 -135.6769 -7.4942 -1.3952 -4.5448

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