GENERAL INFO

Title: 000191007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 36 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1061.55880134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-23.1599 -2.5917 -0.0359 23.3045

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.7960 -124.4705 -132.7183 18.5901 -3.5400 -5.0271

JOB |

Energies

Energy Value Units
SCF Done: -1061.55874229 Eh
Zero-point correction 0.521568 Eh
Thermal correction to Energy 0.549107 Eh
Thermal correction to Enthalpy 0.550051 Eh
Thermal correction to Gibbs Free Energy 0.459664 Eh
Sum of electronic and zero-point Energies -1061.037174 Eh
Sum of electronic and thermal Energies -1061.009635 Eh
Sum of electronic and thermal Enthalpies -1061.008691 Eh
Sum of electronic and thermal Free Energies -1061.099078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.1140 1.6334 2.2101 23.2768

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.3602 -128.2773 -128.6123 12.2786 16.4292 6.8319

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