GENERAL INFO

Title: 000296838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189435
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: -901.803384631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0029 0.8810 -0.8775 2.3575

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0369 -110.7583 -125.4129 -0.5714 2.7699 -1.8530

JOB |

Energies

Energy Value Units
SCF Done: -901.803416119 Eh
Zero-point correction 0.355315 Eh
Thermal correction to Energy 0.375565 Eh
Thermal correction to Enthalpy 0.376510 Eh
Thermal correction to Gibbs Free Energy 0.306639 Eh
Sum of electronic and zero-point Energies -901.448101 Eh
Sum of electronic and thermal Energies -901.427851 Eh
Sum of electronic and thermal Enthalpies -901.426907 Eh
Sum of electronic and thermal Free Energies -901.496777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0354 -0.8808 -0.7987 2.3572

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8855 -110.4016 -125.6159 -1.4518 -2.4459 0.5734

Report data Creative Commons License
This HTML file Creative Commons License