GENERAL INFO

Title: 000071970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 N 3 O 5
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: -1239.64889231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2129 -2.0196 -4.9722 6.2550

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9080 -144.7973 -150.0422 6.9195 -1.9795 7.7999

JOB |

Energies

Energy Value Units
SCF Done: -1239.64886406 Eh
Zero-point correction 0.413485 Eh
Thermal correction to Energy 0.440278 Eh
Thermal correction to Enthalpy 0.441222 Eh
Thermal correction to Gibbs Free Energy 0.353570 Eh
Sum of electronic and zero-point Energies -1239.235379 Eh
Sum of electronic and thermal Energies -1239.208586 Eh
Sum of electronic and thermal Enthalpies -1239.207642 Eh
Sum of electronic and thermal Free Energies -1239.295294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1988 2.7377 -4.6262 6.2553

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9877 -142.7232 -152.0139 6.6264 3.7761 -6.3891

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