GENERAL INFO

Title: 000157736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94879
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: -1018.32892996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0562 2.7866 2.5612 3.7852

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9512 -128.3608 -130.8485 -10.3397 1.5840 -6.7857

JOB |

Energies

Energy Value Units
SCF Done: -1018.32887657 Eh
Zero-point correction 0.414525 Eh
Thermal correction to Energy 0.439574 Eh
Thermal correction to Enthalpy 0.440519 Eh
Thermal correction to Gibbs Free Energy 0.354091 Eh
Sum of electronic and zero-point Energies -1017.914352 Eh
Sum of electronic and thermal Energies -1017.889302 Eh
Sum of electronic and thermal Enthalpies -1017.888358 Eh
Sum of electronic and thermal Free Energies -1017.974786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3923 2.9085 2.3906 3.7853

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4557 -131.5573 -129.6802 -10.6058 2.4009 -7.2960

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