GENERAL INFO

Title: 000058178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 N 3 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: -975.313443397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5512 -1.4816 -0.0929 2.1471

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9176 -135.2626 -134.4705 2.9789 -1.9301 -0.9877

JOB |

Energies

Energy Value Units
SCF Done: -975.313419630 Eh
Zero-point correction 0.391699 Eh
Thermal correction to Energy 0.413511 Eh
Thermal correction to Enthalpy 0.414456 Eh
Thermal correction to Gibbs Free Energy 0.338663 Eh
Sum of electronic and zero-point Energies -974.921721 Eh
Sum of electronic and thermal Energies -974.899908 Eh
Sum of electronic and thermal Enthalpies -974.898964 Eh
Sum of electronic and thermal Free Energies -974.974756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4610 -1.5631 0.1757 2.1468

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6908 -135.7487 -134.6378 -2.6090 -1.6605 0.9491

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