GENERAL INFO

Title: 000156906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95308
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: -1248.93111050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6669 -5.2253 -0.3038 5.8744

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7794 -135.9842 -122.5073 7.6676 -4.8331 -0.6571

JOB |

Energies

Energy Value Units
SCF Done: -1248.93104568 Eh
Zero-point correction 0.340447 Eh
Thermal correction to Energy 0.362341 Eh
Thermal correction to Enthalpy 0.363285 Eh
Thermal correction to Gibbs Free Energy 0.285030 Eh
Sum of electronic and zero-point Energies -1248.590598 Eh
Sum of electronic and thermal Energies -1248.568705 Eh
Sum of electronic and thermal Enthalpies -1248.567761 Eh
Sum of electronic and thermal Free Energies -1248.646016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8976 4.3942 0.0215 5.8737

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6437 -129.3794 -121.4914 10.4227 5.6263 2.3770

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