GENERAL INFO

Title: 000219365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO4
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: -860.081282981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8800 -0.7359 -0.5474 5.9511

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6340 -107.4226 -107.4608 -7.6796 -7.1790 -1.6696

JOB |

Energies

Energy Value Units
SCF Done: -860.081239803 Eh
Zero-point correction 0.279883 Eh
Thermal correction to Energy 0.298411 Eh
Thermal correction to Enthalpy 0.299356 Eh
Thermal correction to Gibbs Free Energy 0.230748 Eh
Sum of electronic and zero-point Energies -859.801357 Eh
Sum of electronic and thermal Energies -859.782828 Eh
Sum of electronic and thermal Enthalpies -859.781884 Eh
Sum of electronic and thermal Free Energies -859.850492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8570 -0.7381 -0.7554 5.9515

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0347 -109.0848 -105.9665 -9.9514 -1.6281 -0.6165

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