GENERAL INFO

Title: 000233293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO5
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: -1049.41833359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0737 2.0908 0.6772 2.1990

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9304 -120.0228 -122.3694 0.7868 -6.2013 6.2580

JOB |

Energies

Energy Value Units
SCF Done: -1049.41831951 Eh
Zero-point correction 0.300181 Eh
Thermal correction to Energy 0.322805 Eh
Thermal correction to Enthalpy 0.323750 Eh
Thermal correction to Gibbs Free Energy 0.247763 Eh
Sum of electronic and zero-point Energies -1049.118139 Eh
Sum of electronic and thermal Energies -1049.095514 Eh
Sum of electronic and thermal Enthalpies -1049.094570 Eh
Sum of electronic and thermal Free Energies -1049.170556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0719 -2.1664 -0.3653 2.1982

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9708 -118.2339 -124.1412 -0.0792 6.2765 5.5248

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