GENERAL INFO

Title: 000098061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 3 O 1
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: -863.022394184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6579 3.4457 0.2575 3.8325

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8485 -117.3768 -112.4110 13.6604 7.6261 -4.1786

JOB |

Energies

Energy Value Units
SCF Done: -863.022259856 Eh
Zero-point correction 0.388107 Eh
Thermal correction to Energy 0.407727 Eh
Thermal correction to Enthalpy 0.408671 Eh
Thermal correction to Gibbs Free Energy 0.338135 Eh
Sum of electronic and zero-point Energies -862.634153 Eh
Sum of electronic and thermal Energies -862.614533 Eh
Sum of electronic and thermal Enthalpies -862.613588 Eh
Sum of electronic and thermal Free Energies -862.684125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5977 -3.1681 1.4482 3.8323

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4940 -120.6438 -110.0854 -15.5892 -0.5296 -0.1997

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