GENERAL INFO

Title: 000129177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 Cl 1 N 1 O 2
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: -1248.94191163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8820 -1.3860 0.6784 1.7774

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5845 -120.7977 -116.2431 0.1556 0.6551 -1.8516

JOB |

Energies

Energy Value Units
SCF Done: -1248.94190934 Eh
Zero-point correction 0.340231 Eh
Thermal correction to Energy 0.361770 Eh
Thermal correction to Enthalpy 0.362714 Eh
Thermal correction to Gibbs Free Energy 0.287932 Eh
Sum of electronic and zero-point Energies -1248.601678 Eh
Sum of electronic and thermal Energies -1248.580139 Eh
Sum of electronic and thermal Enthalpies -1248.579195 Eh
Sum of electronic and thermal Free Energies -1248.653977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8750 1.5262 -0.2520 1.7772

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1872 -119.4060 -117.5641 -0.1942 -0.3268 -2.8925

Report data Creative Commons License
This HTML file Creative Commons License