GENERAL INFO

Title: 000294334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23NO4
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: -901.784901725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9839 -0.8624 -1.0647 3.2834

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6906 -117.3854 -113.8235 -1.2398 -5.1797 6.7168

JOB |

Energies

Energy Value Units
SCF Done: -901.784923829 Eh
Zero-point correction 0.355823 Eh
Thermal correction to Energy 0.376627 Eh
Thermal correction to Enthalpy 0.377571 Eh
Thermal correction to Gibbs Free Energy 0.304006 Eh
Sum of electronic and zero-point Energies -901.429101 Eh
Sum of electronic and thermal Energies -901.408297 Eh
Sum of electronic and thermal Enthalpies -901.407353 Eh
Sum of electronic and thermal Free Energies -901.480918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1681 0.6400 -0.5785 3.2834

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9612 -109.8293 -119.2991 -6.6275 2.9999 -6.5886

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