GENERAL INFO

Title: 000246405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H29NO6
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: -1131.71208150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5716 1.8966 2.9798 3.8660

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6704 -137.3347 -141.1038 -1.7778 -7.9844 10.0989

JOB |

Energies

Energy Value Units
SCF Done: -1131.71206353 Eh
Zero-point correction 0.439356 Eh
Thermal correction to Energy 0.464051 Eh
Thermal correction to Enthalpy 0.464995 Eh
Thermal correction to Gibbs Free Energy 0.385460 Eh
Sum of electronic and zero-point Energies -1131.272708 Eh
Sum of electronic and thermal Energies -1131.248012 Eh
Sum of electronic and thermal Enthalpies -1131.247068 Eh
Sum of electronic and thermal Free Energies -1131.326604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1968 2.4072 2.7776 3.8655

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7919 -135.5469 -142.5702 -2.2394 -4.5041 11.5842

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