GENERAL INFO

Title: 000297762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H23ClN2O
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: -1153.00582290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3207 -0.2812 -1.8977 2.3291

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2635 -115.6589 -110.6851 -5.0755 -1.9067 -3.8210

JOB |

Energies

Energy Value Units
SCF Done: -1153.00578817 Eh
Zero-point correction 0.348528 Eh
Thermal correction to Energy 0.365240 Eh
Thermal correction to Enthalpy 0.366184 Eh
Thermal correction to Gibbs Free Energy 0.302836 Eh
Sum of electronic and zero-point Energies -1152.657261 Eh
Sum of electronic and thermal Energies -1152.640548 Eh
Sum of electronic and thermal Enthalpies -1152.639604 Eh
Sum of electronic and thermal Free Energies -1152.702952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3024 0.7248 -1.7895 2.3289

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2595 -117.0619 -109.3642 -5.6650 1.4904 2.4803

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