GENERAL INFO

Title: 000290364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24N2O3
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: -919.920948133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2468 3.5707 -1.0204 3.7218

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6120 -119.2810 -121.7775 -4.0355 -7.3637 -8.0275

JOB |

Energies

Energy Value Units
SCF Done: -919.920985392 Eh
Zero-point correction 0.374612 Eh
Thermal correction to Energy 0.394828 Eh
Thermal correction to Enthalpy 0.395772 Eh
Thermal correction to Gibbs Free Energy 0.324359 Eh
Sum of electronic and zero-point Energies -919.546374 Eh
Sum of electronic and thermal Energies -919.526157 Eh
Sum of electronic and thermal Enthalpies -919.525213 Eh
Sum of electronic and thermal Free Energies -919.596626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8640 3.5321 0.7950 3.7222

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6851 -118.1792 -125.6934 2.4568 -6.3831 8.5415

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