GENERAL INFO

Title: 000048426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 N 2 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: -1184.47476597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2742 -1.1683 1.0231 2.7538

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7828 -140.7339 -147.1387 0.9383 5.2971 1.5607

JOB |

Energies

Energy Value Units
SCF Done: -1184.47474996 Eh
Zero-point correction 0.397834 Eh
Thermal correction to Energy 0.423843 Eh
Thermal correction to Enthalpy 0.424787 Eh
Thermal correction to Gibbs Free Energy 0.339620 Eh
Sum of electronic and zero-point Energies -1184.076916 Eh
Sum of electronic and thermal Energies -1184.050907 Eh
Sum of electronic and thermal Enthalpies -1184.049963 Eh
Sum of electronic and thermal Free Energies -1184.135130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2173 -1.1891 1.1195 2.7538

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0168 -140.7820 -147.3682 1.0311 4.7386 1.4829

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