GENERAL INFO

Title: 000227951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H27NO5
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: -1017.41002268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3636 -4.4806 4.1159 6.0950

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6646 -128.0079 -125.2611 -2.8742 2.8013 -2.7074

JOB |

Energies

Energy Value Units
SCF Done: -1017.40998539 Eh
Zero-point correction 0.404627 Eh
Thermal correction to Energy 0.431109 Eh
Thermal correction to Enthalpy 0.432053 Eh
Thermal correction to Gibbs Free Energy 0.344170 Eh
Sum of electronic and zero-point Energies -1017.005358 Eh
Sum of electronic and thermal Energies -1016.978876 Eh
Sum of electronic and thermal Enthalpies -1016.977932 Eh
Sum of electronic and thermal Free Energies -1017.065815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0077 4.0180 4.5829 6.0949

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1794 -127.7577 -126.1071 -3.2912 -3.0889 2.1811

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