GENERAL INFO

Title: 000272168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19ClN2O4
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: -1566.20678327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5563 -2.4105 0.7041 7.0207

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0646 -146.2652 -160.7603 7.1874 -4.3152 3.0959

JOB |

Energies

Energy Value Units
SCF Done: -1566.20682914 Eh
Zero-point correction 0.339083 Eh
Thermal correction to Energy 0.363536 Eh
Thermal correction to Enthalpy 0.364480 Eh
Thermal correction to Gibbs Free Energy 0.280094 Eh
Sum of electronic and zero-point Energies -1565.867746 Eh
Sum of electronic and thermal Energies -1565.843294 Eh
Sum of electronic and thermal Enthalpies -1565.842349 Eh
Sum of electronic and thermal Free Energies -1565.926735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9365 -3.7480 0.0275 7.0207

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9944 -143.5255 -162.4222 -0.3107 -6.3599 -2.2721

Report data Creative Commons License
This HTML file Creative Commons License