GENERAL INFO

Title: 000059966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 N 2 O 3
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: -1036.54322886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6204 -2.4544 0.8171 2.6602

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1751 -134.5805 -139.3201 -4.7226 0.1769 -0.0045

JOB |

Energies

Energy Value Units
SCF Done: -1036.54316890 Eh
Zero-point correction 0.435766 Eh
Thermal correction to Energy 0.460151 Eh
Thermal correction to Enthalpy 0.461096 Eh
Thermal correction to Gibbs Free Energy 0.378185 Eh
Sum of electronic and zero-point Energies -1036.107403 Eh
Sum of electronic and thermal Energies -1036.083018 Eh
Sum of electronic and thermal Enthalpies -1036.082073 Eh
Sum of electronic and thermal Free Energies -1036.164984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5320 2.5204 -0.6648 2.6604

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7866 -134.3281 -139.4114 3.6482 -0.2101 0.3518

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