GENERAL INFO

Title: 000058612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 Cl 1 N 2 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: -1418.58341819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4775 -0.1832 -1.0443 1.8186

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8020 -134.7119 -145.7827 -16.0832 -0.5017 -3.8145

JOB |

Energies

Energy Value Units
SCF Done: -1418.58340695 Eh
Zero-point correction 0.388310 Eh
Thermal correction to Energy 0.413258 Eh
Thermal correction to Enthalpy 0.414202 Eh
Thermal correction to Gibbs Free Energy 0.330906 Eh
Sum of electronic and zero-point Energies -1418.195097 Eh
Sum of electronic and thermal Energies -1418.170149 Eh
Sum of electronic and thermal Enthalpies -1418.169205 Eh
Sum of electronic and thermal Free Energies -1418.252500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4982 0.4016 0.9498 1.8188

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3509 -136.6805 -143.7275 15.8123 -2.4984 -5.4269

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