GENERAL INFO

Title: 000233493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23NO4
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: -1053.95074314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2670 -3.8617 -1.4198 7.4969

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4334 -143.2944 -135.6524 6.2954 -6.1725 -1.9106

JOB |

Energies

Energy Value Units
SCF Done: -1053.95074166 Eh
Zero-point correction 0.381127 Eh
Thermal correction to Energy 0.401302 Eh
Thermal correction to Enthalpy 0.402246 Eh
Thermal correction to Gibbs Free Energy 0.333507 Eh
Sum of electronic and zero-point Energies -1053.569615 Eh
Sum of electronic and thermal Energies -1053.549440 Eh
Sum of electronic and thermal Enthalpies -1053.548496 Eh
Sum of electronic and thermal Free Energies -1053.617235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2710 3.8779 -1.3565 7.4969

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6564 -143.1268 -135.6258 6.5092 6.3451 1.6755

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