GENERAL INFO

Title: 000044432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 2 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: -730.431465377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2954 1.5659 3.6762 4.0067

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3247 -102.0703 -100.8806 -8.5357 -2.9694 -8.3591

JOB |

Energies

Energy Value Units
SCF Done: -730.431315920 Eh
Zero-point correction 0.335401 Eh
Thermal correction to Energy 0.353380 Eh
Thermal correction to Enthalpy 0.354324 Eh
Thermal correction to Gibbs Free Energy 0.285951 Eh
Sum of electronic and zero-point Energies -730.095915 Eh
Sum of electronic and thermal Energies -730.077936 Eh
Sum of electronic and thermal Enthalpies -730.076992 Eh
Sum of electronic and thermal Free Energies -730.145365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3987 2.2782 -3.2713 4.0063

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1515 -107.6363 -98.8517 8.6701 1.0064 6.2478

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