GENERAL INFO

Title: 000186816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 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: -1018.36053306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3922 -0.3705 -1.9588 2.4315

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6370 -123.5170 -134.2004 0.0970 -10.5666 -4.1686

JOB |

Energies

Energy Value Units
SCF Done: -1018.36048818 Eh
Zero-point correction 0.411889 Eh
Thermal correction to Energy 0.437831 Eh
Thermal correction to Enthalpy 0.438775 Eh
Thermal correction to Gibbs Free Energy 0.350507 Eh
Sum of electronic and zero-point Energies -1017.948599 Eh
Sum of electronic and thermal Energies -1017.922657 Eh
Sum of electronic and thermal Enthalpies -1017.921713 Eh
Sum of electronic and thermal Free Energies -1018.009981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4528 0.0558 -1.9498 2.4321

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4078 -122.2544 -134.9226 2.2659 -10.4630 -1.6792

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