GENERAL INFO

Title: 000248417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H31NO2
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: -946.491253356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2800 -2.3070 -0.8621 4.9380

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5599 -137.8244 -133.2368 -12.0577 -3.9924 2.2503

JOB |

Energies

Energy Value Units
SCF Done: -946.491254939 Eh
Zero-point correction 0.470112 Eh
Thermal correction to Energy 0.490668 Eh
Thermal correction to Enthalpy 0.491612 Eh
Thermal correction to Gibbs Free Energy 0.422764 Eh
Sum of electronic and zero-point Energies -946.021143 Eh
Sum of electronic and thermal Energies -946.000587 Eh
Sum of electronic and thermal Enthalpies -945.999643 Eh
Sum of electronic and thermal Free Energies -946.068491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2790 2.3035 -0.8762 4.9380

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8052 -137.7963 -133.1928 -12.0621 4.0304 -2.2655

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