GENERAL INFO

Title: 000284015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177859
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: -1016.84370333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0788 1.6941 0.2869 3.5258

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5349 -131.8951 -135.1988 7.9219 16.7490 1.9433

JOB |

Energies

Energy Value Units
SCF Done: -1016.84369401 Eh
Zero-point correction 0.381355 Eh
Thermal correction to Energy 0.402141 Eh
Thermal correction to Enthalpy 0.403085 Eh
Thermal correction to Gibbs Free Energy 0.332238 Eh
Sum of electronic and zero-point Energies -1016.462339 Eh
Sum of electronic and thermal Energies -1016.441553 Eh
Sum of electronic and thermal Enthalpies -1016.440609 Eh
Sum of electronic and thermal Free Energies -1016.511456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0526 1.7638 -0.0001 3.5255

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9334 -130.8311 -136.4782 10.3305 15.1918 1.4111

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