GENERAL INFO

Title: 000293692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19NO2
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: -863.259781979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9275 6.1580 1.9463 6.7397

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4459 -122.8422 -120.1025 -13.8267 -5.9229 -3.2898

JOB |

Energies

Energy Value Units
SCF Done: -863.259801769 Eh
Zero-point correction 0.321986 Eh
Thermal correction to Energy 0.339221 Eh
Thermal correction to Enthalpy 0.340166 Eh
Thermal correction to Gibbs Free Energy 0.276741 Eh
Sum of electronic and zero-point Energies -862.937816 Eh
Sum of electronic and thermal Energies -862.920580 Eh
Sum of electronic and thermal Enthalpies -862.919636 Eh
Sum of electronic and thermal Free Energies -862.983060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7858 -6.2985 -1.6011 6.7397

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3334 -124.4690 -119.5889 12.6545 5.1394 -3.0794

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