GENERAL INFO

Title: 000289595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19NO7
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: -1239.02820186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2003 5.0061 1.1057 5.2654

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9428 -134.4830 -137.0711 5.5868 -9.4240 -0.2521

JOB |

Energies

Energy Value Units
SCF Done: -1239.02820075 Eh
Zero-point correction 0.336352 Eh
Thermal correction to Energy 0.362761 Eh
Thermal correction to Enthalpy 0.363705 Eh
Thermal correction to Gibbs Free Energy 0.274735 Eh
Sum of electronic and zero-point Energies -1238.691848 Eh
Sum of electronic and thermal Energies -1238.665440 Eh
Sum of electronic and thermal Enthalpies -1238.664496 Eh
Sum of electronic and thermal Free Energies -1238.753465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0848 4.8042 0.5462 5.2655

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8081 -133.4366 -137.7692 2.5156 -9.8883 -2.2495

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