GENERAL INFO

Title: 000124362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 2 O 5
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: -1070.29482383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5220 0.8020 -3.0187 4.7075

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1041 -159.6131 -133.3104 6.4771 11.5001 -0.2925

JOB |

Energies

Energy Value Units
SCF Done: -1070.29478264 Eh
Zero-point correction 0.381609 Eh
Thermal correction to Energy 0.405391 Eh
Thermal correction to Enthalpy 0.406335 Eh
Thermal correction to Gibbs Free Energy 0.324238 Eh
Sum of electronic and zero-point Energies -1069.913174 Eh
Sum of electronic and thermal Energies -1069.889392 Eh
Sum of electronic and thermal Enthalpies -1069.888447 Eh
Sum of electronic and thermal Free Energies -1069.970545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5320 -0.8255 3.0006 4.7075

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6108 -159.1744 -132.8404 -8.0869 -12.3961 -0.8503

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