GENERAL INFO

Title: 000268965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164000
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: -860.118224562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0284 -1.6123 -1.1556 6.3464

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4743 -86.0862 -109.4811 -5.6203 -1.2499 0.2785

JOB |

Energies

Energy Value Units
SCF Done: -860.118218681 Eh
Zero-point correction 0.279883 Eh
Thermal correction to Energy 0.299460 Eh
Thermal correction to Enthalpy 0.300404 Eh
Thermal correction to Gibbs Free Energy 0.230599 Eh
Sum of electronic and zero-point Energies -859.838336 Eh
Sum of electronic and thermal Energies -859.818759 Eh
Sum of electronic and thermal Enthalpies -859.817814 Eh
Sum of electronic and thermal Free Energies -859.887620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2685 -0.7680 0.6257 6.3463

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6144 -87.6766 -109.6728 7.3048 0.1249 -0.0081

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