GENERAL INFO

Title: 000057840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 Cl 1 N 2 O 1
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: -1190.97406961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9457 -0.1846 -2.1911 5.4125

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9051 -110.9023 -121.8299 -1.0536 -3.7808 -2.9257

JOB |

Energies

Energy Value Units
SCF Done: -1190.97399331 Eh
Zero-point correction 0.348724 Eh
Thermal correction to Energy 0.368055 Eh
Thermal correction to Enthalpy 0.369000 Eh
Thermal correction to Gibbs Free Energy 0.298171 Eh
Sum of electronic and zero-point Energies -1190.625269 Eh
Sum of electronic and thermal Energies -1190.605938 Eh
Sum of electronic and thermal Enthalpies -1190.604994 Eh
Sum of electronic and thermal Free Energies -1190.675822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9791 -0.5017 -2.0629 5.4128

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5538 -110.1949 -122.1821 -0.2766 3.2653 -0.8657

Report data Creative Commons License
This HTML file Creative Commons License