GENERAL INFO

Title: 000221464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22N2O3
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: -918.718377051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5735 -0.7306 2.4771 4.4090

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8056 -118.6442 -119.6943 16.3742 2.8633 6.5024

JOB |

Energies

Energy Value Units
SCF Done: -918.718364739 Eh
Zero-point correction 0.348938 Eh
Thermal correction to Energy 0.370522 Eh
Thermal correction to Enthalpy 0.371466 Eh
Thermal correction to Gibbs Free Energy 0.294965 Eh
Sum of electronic and zero-point Energies -918.369427 Eh
Sum of electronic and thermal Energies -918.347842 Eh
Sum of electronic and thermal Enthalpies -918.346898 Eh
Sum of electronic and thermal Free Energies -918.423400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4291 0.4303 2.7372 4.4087

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1014 -117.9055 -122.0497 16.8233 -3.0559 -5.5696

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