GENERAL INFO

Title: 000213437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24ClNO2
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: -1402.29849345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0916 -2.9245 -0.0862 3.1228

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0804 -137.6081 -147.3028 -3.4620 4.1080 -7.1369

JOB |

Energies

Energy Value Units
SCF Done: -1402.29845922 Eh
Zero-point correction 0.386296 Eh
Thermal correction to Energy 0.410093 Eh
Thermal correction to Enthalpy 0.411037 Eh
Thermal correction to Gibbs Free Energy 0.328871 Eh
Sum of electronic and zero-point Energies -1401.912163 Eh
Sum of electronic and thermal Energies -1401.888366 Eh
Sum of electronic and thermal Enthalpies -1401.887422 Eh
Sum of electronic and thermal Free Energies -1401.969589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8049 -2.3269 -1.0414 3.1235

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0466 -145.0016 -141.6714 2.3779 7.1090 6.0236

Report data Creative Commons License
This HTML file Creative Commons License