GENERAL INFO

Title: 000241708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20Cl2N2O3
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: -1989.75992398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0517 1.3869 -3.9348 4.3026

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9853 -169.8543 -164.2806 0.3316 15.3677 -0.2243

JOB |

Energies

Energy Value Units
SCF Done: -1989.75992165 Eh
Zero-point correction 0.354240 Eh
Thermal correction to Energy 0.380527 Eh
Thermal correction to Enthalpy 0.381471 Eh
Thermal correction to Gibbs Free Energy 0.292172 Eh
Sum of electronic and zero-point Energies -1989.405682 Eh
Sum of electronic and thermal Energies -1989.379394 Eh
Sum of electronic and thermal Enthalpies -1989.378450 Eh
Sum of electronic and thermal Free Energies -1989.467749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0278 -4.1757 -0.1384 4.3025

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8673 -164.0283 -169.2117 -17.1257 -6.0965 1.8701

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