GENERAL INFO

Title: 000206434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17ClN2O4
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: -1565.06957669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8441 2.1538 3.8237 4.7603

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9187 -164.5933 -150.6969 11.9631 -6.2893 -4.0334

JOB |

Energies

Energy Value Units
SCF Done: -1565.06956342 Eh
Zero-point correction 0.318530 Eh
Thermal correction to Energy 0.341597 Eh
Thermal correction to Enthalpy 0.342541 Eh
Thermal correction to Gibbs Free Energy 0.260410 Eh
Sum of electronic and zero-point Energies -1564.751034 Eh
Sum of electronic and thermal Energies -1564.727967 Eh
Sum of electronic and thermal Enthalpies -1564.727023 Eh
Sum of electronic and thermal Free Energies -1564.809153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6851 2.3602 3.7750 4.7604

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2988 -156.9528 -149.6613 16.6068 -5.6404 -5.9535

Report data Creative Commons License
This HTML file Creative Commons License