GENERAL INFO

Title: 000294926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24N2O5
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: -1146.43229770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5888 0.6730 0.5053 4.6653

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0244 -137.1268 -148.7761 1.5527 -4.1205 5.2631

JOB |

Energies

Energy Value Units
SCF Done: -1146.43224706 Eh
Zero-point correction 0.391490 Eh
Thermal correction to Energy 0.417641 Eh
Thermal correction to Enthalpy 0.418585 Eh
Thermal correction to Gibbs Free Energy 0.329543 Eh
Sum of electronic and zero-point Energies -1146.040757 Eh
Sum of electronic and thermal Energies -1146.014606 Eh
Sum of electronic and thermal Enthalpies -1146.013662 Eh
Sum of electronic and thermal Free Energies -1146.102704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4766 -1.2608 0.3709 4.6655

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7849 -134.9362 -150.1617 4.7020 4.7816 -2.5376

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