GENERAL INFO

Title: 000280230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23NO5
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: -1014.96237966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8916 -2.0235 -2.7811 3.9252

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8517 -112.8981 -134.7709 7.8363 9.6993 -6.2922

JOB |

Energies

Energy Value Units
SCF Done: -1014.96234824 Eh
Zero-point correction 0.361820 Eh
Thermal correction to Energy 0.384834 Eh
Thermal correction to Enthalpy 0.385778 Eh
Thermal correction to Gibbs Free Energy 0.306821 Eh
Sum of electronic and zero-point Energies -1014.600528 Eh
Sum of electronic and thermal Energies -1014.577514 Eh
Sum of electronic and thermal Enthalpies -1014.576570 Eh
Sum of electronic and thermal Free Energies -1014.655527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1975 3.2650 2.1699 3.9253

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1820 -127.1898 -108.4438 12.2109 5.2831 0.0639

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