GENERAL INFO

Title: 000021684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -822.893801746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.3509 2.4241 0.5050 21.4940

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.3137 -88.3263 -108.2473 8.1538 -3.5459 -0.2381

JOB |

Energies

Energy Value Units
SCF Done: -822.893767692 Eh
Zero-point correction 0.348965 Eh
Thermal correction to Energy 0.368708 Eh
Thermal correction to Enthalpy 0.369652 Eh
Thermal correction to Gibbs Free Energy 0.298697 Eh
Sum of electronic and zero-point Energies -822.544803 Eh
Sum of electronic and thermal Energies -822.525059 Eh
Sum of electronic and thermal Enthalpies -822.524115 Eh
Sum of electronic and thermal Free Energies -822.595071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.2072 -1.5865 0.9489 20.2916

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.2078 -88.8407 -108.3076 4.3329 1.5404 0.6636

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