GENERAL INFO

Title: 000219539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H25NO2
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: -828.796088860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4943 3.5900 1.8556 4.0713

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3002 -119.8618 -115.7039 -18.1752 -0.5539 -1.6690

JOB |

Energies

Energy Value Units
SCF Done: -828.796048698 Eh
Zero-point correction 0.378651 Eh
Thermal correction to Energy 0.399321 Eh
Thermal correction to Enthalpy 0.400265 Eh
Thermal correction to Gibbs Free Energy 0.324512 Eh
Sum of electronic and zero-point Energies -828.417398 Eh
Sum of electronic and thermal Energies -828.396727 Eh
Sum of electronic and thermal Enthalpies -828.395783 Eh
Sum of electronic and thermal Free Energies -828.471536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5191 0.7240 -3.9727 4.0713

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8861 -115.0046 -120.1687 4.7558 19.0735 0.4489

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