GENERAL INFO

Title: 000206307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21NO4
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: -1014.67758175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8483 -1.6904 0.8243 4.2832

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2285 -134.7021 -140.3440 19.3506 -1.0074 18.8664

JOB |

Energies

Energy Value Units
SCF Done: -1014.67748233 Eh
Zero-point correction 0.346966 Eh
Thermal correction to Energy 0.370358 Eh
Thermal correction to Enthalpy 0.371302 Eh
Thermal correction to Gibbs Free Energy 0.292177 Eh
Sum of electronic and zero-point Energies -1014.330516 Eh
Sum of electronic and thermal Energies -1014.307124 Eh
Sum of electronic and thermal Enthalpies -1014.306180 Eh
Sum of electronic and thermal Free Energies -1014.385305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7800 -1.8317 0.8374 4.2831

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6258 -133.7475 -143.7482 20.1190 -2.4571 17.4885

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