GENERAL INFO

Title: 000128055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 Cl 1 N 3 O 3
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: -1471.49907929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4098 -1.8199 -1.2921 2.6399

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8089 -141.6371 -152.2064 -17.7930 1.7398 6.6608

JOB |

Energies

Energy Value Units
SCF Done: -1471.49905482 Eh
Zero-point correction 0.360791 Eh
Thermal correction to Energy 0.386148 Eh
Thermal correction to Enthalpy 0.387093 Eh
Thermal correction to Gibbs Free Energy 0.300714 Eh
Sum of electronic and zero-point Energies -1471.138264 Eh
Sum of electronic and thermal Energies -1471.112906 Eh
Sum of electronic and thermal Enthalpies -1471.111962 Eh
Sum of electronic and thermal Free Energies -1471.198341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3674 2.0883 -0.8594 2.6399

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3697 -140.6358 -154.4778 8.6763 -13.3366 -6.6863

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