GENERAL INFO

Title: 000270519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172825
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: -901.719092181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2600 0.1525 -0.7143 0.7753

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7597 -107.3947 -117.3797 -3.8959 3.0916 8.0024

JOB |

Energies

Energy Value Units
SCF Done: -901.719054054 Eh
Zero-point correction 0.351221 Eh
Thermal correction to Energy 0.372828 Eh
Thermal correction to Enthalpy 0.373773 Eh
Thermal correction to Gibbs Free Energy 0.298321 Eh
Sum of electronic and zero-point Energies -901.367834 Eh
Sum of electronic and thermal Energies -901.346226 Eh
Sum of electronic and thermal Enthalpies -901.345281 Eh
Sum of electronic and thermal Free Energies -901.420733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2285 -0.1839 -0.7179 0.7756

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3436 -107.6354 -116.6128 -4.5331 -3.7329 -8.0136

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