GENERAL INFO

Title: 000233494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138704
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: -1053.92413615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2541 3.5096 -1.8563 5.8190

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8869 -130.0218 -139.8016 -31.1200 -7.3672 1.4338

JOB |

Energies

Energy Value Units
SCF Done: -1053.92414003 Eh
Zero-point correction 0.380552 Eh
Thermal correction to Energy 0.401370 Eh
Thermal correction to Enthalpy 0.402314 Eh
Thermal correction to Gibbs Free Energy 0.332154 Eh
Sum of electronic and zero-point Energies -1053.543588 Eh
Sum of electronic and thermal Energies -1053.522770 Eh
Sum of electronic and thermal Enthalpies -1053.521826 Eh
Sum of electronic and thermal Free Energies -1053.591986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2608 3.4767 -1.9023 5.8190

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1067 -129.6143 -139.7154 -31.3862 -6.9583 1.4845

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