GENERAL INFO

Title: 000246329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H26N2O5
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: -1071.48259653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3789 -2.4461 0.3351 3.4285

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1182 -125.4868 -129.7795 -1.7782 -10.3384 5.8653

JOB |

Energies

Energy Value Units
SCF Done: -1071.48246058 Eh
Zero-point correction 0.401588 Eh
Thermal correction to Energy 0.426901 Eh
Thermal correction to Enthalpy 0.427845 Eh
Thermal correction to Gibbs Free Energy 0.342016 Eh
Sum of electronic and zero-point Energies -1071.080873 Eh
Sum of electronic and thermal Energies -1071.055560 Eh
Sum of electronic and thermal Enthalpies -1071.054615 Eh
Sum of electronic and thermal Free Energies -1071.140445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7612 2.5926 1.3904 3.4288

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5348 -132.5608 -119.5217 -3.8880 8.2643 5.4185

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