GENERAL INFO

Title: 000236972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17ClN2O3
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: -1299.65156174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8491 -3.3751 1.6747 3.8622

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3874 -110.3809 -122.1355 -0.2341 0.5220 -1.3019

JOB |

Energies

Energy Value Units
SCF Done: -1299.65146197 Eh
Zero-point correction 0.287934 Eh
Thermal correction to Energy 0.306131 Eh
Thermal correction to Enthalpy 0.307075 Eh
Thermal correction to Gibbs Free Energy 0.238114 Eh
Sum of electronic and zero-point Energies -1299.363528 Eh
Sum of electronic and thermal Energies -1299.345331 Eh
Sum of electronic and thermal Enthalpies -1299.344387 Eh
Sum of electronic and thermal Free Energies -1299.413347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9929 3.7183 0.3268 3.8624

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0418 -111.5809 -120.2873 -1.3351 0.6589 4.2690

Report data Creative Commons License
This HTML file Creative Commons License