GENERAL INFO

Title: 000056475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -918.784914793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5777 -6.5857 4.4402 8.3505

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4751 -119.3410 -123.2029 -4.7523 14.5528 3.1282

JOB |

Energies

Energy Value Units
SCF Done: -918.784911495 Eh
Zero-point correction 0.347647 Eh
Thermal correction to Energy 0.370070 Eh
Thermal correction to Enthalpy 0.371014 Eh
Thermal correction to Gibbs Free Energy 0.293295 Eh
Sum of electronic and zero-point Energies -918.437265 Eh
Sum of electronic and thermal Energies -918.414841 Eh
Sum of electronic and thermal Enthalpies -918.413897 Eh
Sum of electronic and thermal Free Energies -918.491617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4890 -6.6383 4.4124 8.3505

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9649 -120.8561 -123.7162 -4.7411 14.7060 4.2854

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