GENERAL INFO

Title: 000191329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 N 2 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -845.119936793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.1730 1.8726 -0.1805 17.2758

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6221 -102.6701 -101.9723 15.4413 0.2290 -0.3616

JOB |

Energies

Energy Value Units
SCF Done: -845.119960259 Eh
Zero-point correction 0.382171 Eh
Thermal correction to Energy 0.402659 Eh
Thermal correction to Enthalpy 0.403603 Eh
Thermal correction to Gibbs Free Energy 0.331156 Eh
Sum of electronic and zero-point Energies -844.737789 Eh
Sum of electronic and thermal Energies -844.717301 Eh
Sum of electronic and thermal Enthalpies -844.716357 Eh
Sum of electronic and thermal Free Energies -844.788804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.0910 -1.3293 0.5449 16.1551

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4553 -100.6091 -101.9911 -15.1726 1.5308 -0.0609

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