GENERAL INFO

Title: 000148222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 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: -960.030090671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2024 -2.1965 5.2028 6.4923

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2436 -143.8886 -125.5827 -19.0732 2.8878 6.8601

JOB |

Energies

Energy Value Units
SCF Done: -960.030015432 Eh
Zero-point correction 0.399915 Eh
Thermal correction to Energy 0.425129 Eh
Thermal correction to Enthalpy 0.426073 Eh
Thermal correction to Gibbs Free Energy 0.343518 Eh
Sum of electronic and zero-point Energies -959.630101 Eh
Sum of electronic and thermal Energies -959.604887 Eh
Sum of electronic and thermal Enthalpies -959.603943 Eh
Sum of electronic and thermal Free Energies -959.686498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1346 -2.7347 -4.9853 6.4929

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1276 -145.9245 -124.8919 19.0447 1.6309 -5.3755

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