GENERAL INFO

Title: 000293703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23NO3
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: -1016.89013313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3105 5.5423 1.9926 6.3266

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1727 -145.1950 -133.1911 -20.1264 -6.9184 -8.7555

JOB |

Energies

Energy Value Units
SCF Done: -1016.89014079 Eh
Zero-point correction 0.382168 Eh
Thermal correction to Energy 0.403397 Eh
Thermal correction to Enthalpy 0.404341 Eh
Thermal correction to Gibbs Free Energy 0.332497 Eh
Sum of electronic and zero-point Energies -1016.507973 Eh
Sum of electronic and thermal Energies -1016.486744 Eh
Sum of electronic and thermal Enthalpies -1016.485800 Eh
Sum of electronic and thermal Free Energies -1016.557643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2162 -5.7122 1.5778 6.3269

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5128 -147.2821 -131.9247 -20.2737 5.3292 7.7919

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