GENERAL INFO

Title: 000053864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -805.581192641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8181 4.4718 0.3071 4.8370

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7249 -103.7145 -113.4630 -3.8207 -6.2787 2.3531

JOB |

Energies

Energy Value Units
SCF Done: -805.581196158 Eh
Zero-point correction 0.339564 Eh
Thermal correction to Energy 0.359624 Eh
Thermal correction to Enthalpy 0.360568 Eh
Thermal correction to Gibbs Free Energy 0.288036 Eh
Sum of electronic and zero-point Energies -805.241632 Eh
Sum of electronic and thermal Energies -805.221572 Eh
Sum of electronic and thermal Enthalpies -805.220628 Eh
Sum of electronic and thermal Free Energies -805.293160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7895 4.4774 -0.3859 4.8372

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9915 -103.5188 -114.0946 -5.4552 -4.9793 0.5463

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