GENERAL INFO

Title: 000128577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 N 1 O 4
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: -1057.55841627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8337 -2.8272 1.2709 4.1998

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6719 -130.1710 -150.3167 -12.4107 17.4258 -3.8579

JOB |

Energies

Energy Value Units
SCF Done: -1057.55840226 Eh
Zero-point correction 0.441235 Eh
Thermal correction to Energy 0.467993 Eh
Thermal correction to Enthalpy 0.468937 Eh
Thermal correction to Gibbs Free Energy 0.381751 Eh
Sum of electronic and zero-point Energies -1057.117168 Eh
Sum of electronic and thermal Energies -1057.090409 Eh
Sum of electronic and thermal Enthalpies -1057.089465 Eh
Sum of electronic and thermal Free Energies -1057.176651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3014 2.5916 -0.1619 4.2002

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8336 -125.2892 -148.0003 13.4583 -13.4936 -1.7687

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