GENERAL INFO

Title: 000242056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146532
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: -1016.87086564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6159 1.4248 -0.3320 2.1798

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8474 -123.2226 -141.2485 9.6445 -3.6686 -0.6775

JOB |

Energies

Energy Value Units
SCF Done: -1016.87090640 Eh
Zero-point correction 0.374703 Eh
Thermal correction to Energy 0.398938 Eh
Thermal correction to Enthalpy 0.399883 Eh
Thermal correction to Gibbs Free Energy 0.319873 Eh
Sum of electronic and zero-point Energies -1016.496203 Eh
Sum of electronic and thermal Energies -1016.471968 Eh
Sum of electronic and thermal Enthalpies -1016.471024 Eh
Sum of electronic and thermal Free Energies -1016.551033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6666 -1.3992 0.1216 2.1795

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2581 -125.6240 -139.6909 9.5907 0.9060 -4.8469

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