GENERAL INFO

Title: 000048501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 3 O 4
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1049.59696265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0516 -5.0474 -1.2025 5.1889

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8179 -60.5533 -120.7481 0.2302 0.0859 17.7590

JOB |

Energies

Energy Value Units
SCF Done: -1049.59690121 Eh
Zero-point correction 0.381355 Eh
Thermal correction to Energy 0.406646 Eh
Thermal correction to Enthalpy 0.407591 Eh
Thermal correction to Gibbs Free Energy 0.324077 Eh
Sum of electronic and zero-point Energies -1049.215546 Eh
Sum of electronic and thermal Energies -1049.190255 Eh
Sum of electronic and thermal Enthalpies -1049.189311 Eh
Sum of electronic and thermal Free Energies -1049.272824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1299 4.6750 0.0827 4.6775

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8180 -56.7632 -125.6000 0.3998 -0.1455 0.0412

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