GENERAL INFO

Title: 000121155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 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: -1402.29944024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9248 -1.3053 1.1195 2.5810

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.5256 -123.0537 -150.0829 7.0686 5.8610 0.5904

JOB |

Energies

Energy Value Units
SCF Done: -1402.29943197 Eh
Zero-point correction 0.387378 Eh
Thermal correction to Energy 0.411511 Eh
Thermal correction to Enthalpy 0.412456 Eh
Thermal correction to Gibbs Free Energy 0.328097 Eh
Sum of electronic and zero-point Energies -1401.912054 Eh
Sum of electronic and thermal Energies -1401.887921 Eh
Sum of electronic and thermal Enthalpies -1401.886976 Eh
Sum of electronic and thermal Free Energies -1401.971335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9643 -1.2026 1.1651 2.5811

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1639 -123.2098 -149.6410 8.4993 4.0383 -1.3428

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