GENERAL INFO

Title: 000213411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124822
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: -1016.86060668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6937 0.7695 -1.2253 1.6046

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8312 -124.4573 -132.4635 5.2977 -4.0693 -1.8920

JOB |

Energies

Energy Value Units
SCF Done: -1016.86064820 Eh
Zero-point correction 0.380181 Eh
Thermal correction to Energy 0.401844 Eh
Thermal correction to Enthalpy 0.402788 Eh
Thermal correction to Gibbs Free Energy 0.326336 Eh
Sum of electronic and zero-point Energies -1016.480467 Eh
Sum of electronic and thermal Energies -1016.458804 Eh
Sum of electronic and thermal Enthalpies -1016.457860 Eh
Sum of electronic and thermal Free Energies -1016.534312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4453 1.1291 -1.0479 1.6035

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3592 -122.9170 -132.8084 0.2681 -1.8401 -0.4531

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