GENERAL INFO

Title: 000133750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -995.124163468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0739 1.6720 1.6501 2.5830

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3748 -119.7527 -134.8402 -3.9803 4.3331 -6.0401

JOB |

Energies

Energy Value Units
SCF Done: -995.124161112 Eh
Zero-point correction 0.373246 Eh
Thermal correction to Energy 0.397142 Eh
Thermal correction to Enthalpy 0.398087 Eh
Thermal correction to Gibbs Free Energy 0.316898 Eh
Sum of electronic and zero-point Energies -994.750915 Eh
Sum of electronic and thermal Energies -994.727019 Eh
Sum of electronic and thermal Enthalpies -994.726075 Eh
Sum of electronic and thermal Free Energies -994.807263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0024 -1.5666 -1.7922 2.5829

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8041 -119.6860 -135.7490 4.0998 -1.4252 -5.1966

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