GENERAL INFO

Title: 000226753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H25NO2
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: -866.895507917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0292 -1.2322 2.7724 4.2873

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3653 -124.1008 -121.4332 -8.7906 6.0828 -1.5367

JOB |

Energies

Energy Value Units
SCF Done: -866.895446280 Eh
Zero-point correction 0.386925 Eh
Thermal correction to Energy 0.407816 Eh
Thermal correction to Enthalpy 0.408761 Eh
Thermal correction to Gibbs Free Energy 0.334464 Eh
Sum of electronic and zero-point Energies -866.508521 Eh
Sum of electronic and thermal Energies -866.487630 Eh
Sum of electronic and thermal Enthalpies -866.486686 Eh
Sum of electronic and thermal Free Energies -866.560982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1778 1.1221 -2.6496 4.2869

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8446 -125.5754 -121.9030 2.3529 -6.3633 -1.0141

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