GENERAL INFO

Title: 000278293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177093
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: -901.820532796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6606 -1.8442 0.8951 6.9690

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2707 -128.9611 -115.8210 -0.0694 1.4099 -2.1007

JOB |

Energies

Energy Value Units
SCF Done: -901.820453418 Eh
Zero-point correction 0.357015 Eh
Thermal correction to Energy 0.376669 Eh
Thermal correction to Enthalpy 0.377613 Eh
Thermal correction to Gibbs Free Energy 0.307942 Eh
Sum of electronic and zero-point Energies -901.463439 Eh
Sum of electronic and thermal Energies -901.443784 Eh
Sum of electronic and thermal Enthalpies -901.442840 Eh
Sum of electronic and thermal Free Energies -901.512511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6810 1.6472 -1.1033 6.9689

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4634 -129.3860 -115.5171 -0.5151 -1.2782 -0.7655

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