GENERAL INFO

Title: 000249833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23NO6
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: -1090.13348112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2756 4.1913 -2.4277 4.8514

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1102 -122.2198 -152.1426 0.9312 0.2203 -6.0035

JOB |

Energies

Energy Value Units
SCF Done: -1090.13344896 Eh
Zero-point correction 0.363437 Eh
Thermal correction to Energy 0.389911 Eh
Thermal correction to Enthalpy 0.390856 Eh
Thermal correction to Gibbs Free Energy 0.300722 Eh
Sum of electronic and zero-point Energies -1089.770012 Eh
Sum of electronic and thermal Energies -1089.743538 Eh
Sum of electronic and thermal Enthalpies -1089.742593 Eh
Sum of electronic and thermal Free Energies -1089.832727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4102 3.8738 -2.8911 4.8511

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0733 -126.6609 -151.2012 -0.0685 0.2037 -7.7239

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