GENERAL INFO

Title: 000053926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 Cl 1 N 2 O 1
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: -1227.87683252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3105 -0.3992 2.5623 2.6117

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2181 -118.9045 -125.1172 -1.2900 -5.6447 -2.9821

JOB |

Energies

Energy Value Units
SCF Done: -1227.87683236 Eh
Zero-point correction 0.333820 Eh
Thermal correction to Energy 0.352834 Eh
Thermal correction to Enthalpy 0.353779 Eh
Thermal correction to Gibbs Free Energy 0.284855 Eh
Sum of electronic and zero-point Energies -1227.543012 Eh
Sum of electronic and thermal Energies -1227.523998 Eh
Sum of electronic and thermal Enthalpies -1227.523054 Eh
Sum of electronic and thermal Free Energies -1227.591977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3549 0.2217 -2.5782 2.6119

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7583 -120.3234 -123.9717 3.8469 -5.6557 4.0257

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