GENERAL INFO

Title: 000111149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 N 3 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: -937.373538123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6647 2.5995 0.8163 7.2001

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.9123 -102.4859 -117.9888 -0.7399 1.2938 1.0784

JOB |

Energies

Energy Value Units
SCF Done: -937.373584791 Eh
Zero-point correction 0.380978 Eh
Thermal correction to Energy 0.403252 Eh
Thermal correction to Enthalpy 0.404197 Eh
Thermal correction to Gibbs Free Energy 0.329727 Eh
Sum of electronic and zero-point Energies -936.992607 Eh
Sum of electronic and thermal Energies -936.970332 Eh
Sum of electronic and thermal Enthalpies -936.969388 Eh
Sum of electronic and thermal Free Energies -937.043857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6253 2.4972 0.2175 7.0836

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.7620 -101.9383 -118.0302 -4.4552 -1.5817 -0.6904

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