GENERAL INFO

Title: 000080996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 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: -1017.06768521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8604 3.9121 -0.7791 6.2877

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3763 -119.3571 -136.3497 -25.3676 0.1899 -0.1021

JOB |

Energies

Energy Value Units
SCF Done: -1017.06767829 Eh
Zero-point correction 0.391496 Eh
Thermal correction to Energy 0.415813 Eh
Thermal correction to Enthalpy 0.416757 Eh
Thermal correction to Gibbs Free Energy 0.331253 Eh
Sum of electronic and zero-point Energies -1016.676182 Eh
Sum of electronic and thermal Energies -1016.651865 Eh
Sum of electronic and thermal Enthalpies -1016.650921 Eh
Sum of electronic and thermal Free Energies -1016.736425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8924 3.8850 -0.7117 6.2877

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2098 -118.5728 -136.3247 -25.7337 -0.1486 0.0094

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