GENERAL INFO

Title: 000296196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186445
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: -1016.83812026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3548 -0.0592 -1.0478 1.1078

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2365 -124.8526 -134.3184 -1.7632 1.7810 1.1721

JOB |

Energies

Energy Value Units
SCF Done: -1016.83808992 Eh
Zero-point correction 0.382385 Eh
Thermal correction to Energy 0.402546 Eh
Thermal correction to Enthalpy 0.403490 Eh
Thermal correction to Gibbs Free Energy 0.334430 Eh
Sum of electronic and zero-point Energies -1016.455705 Eh
Sum of electronic and thermal Energies -1016.435544 Eh
Sum of electronic and thermal Enthalpies -1016.434600 Eh
Sum of electronic and thermal Free Energies -1016.503660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3204 0.0096 1.0601 1.1075

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3639 -125.0244 -133.9995 1.9850 -1.6381 1.5345

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