GENERAL INFO

Title: 000257442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21NO2
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: -864.446575693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7701 -0.8365 -0.4112 1.2091

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1543 -104.7506 -122.3416 4.3529 -6.3140 -4.6278

JOB |

Energies

Energy Value Units
SCF Done: -864.446588783 Eh
Zero-point correction 0.338297 Eh
Thermal correction to Energy 0.358997 Eh
Thermal correction to Enthalpy 0.359941 Eh
Thermal correction to Gibbs Free Energy 0.287455 Eh
Sum of electronic and zero-point Energies -864.108292 Eh
Sum of electronic and thermal Energies -864.087592 Eh
Sum of electronic and thermal Enthalpies -864.086647 Eh
Sum of electronic and thermal Free Energies -864.159134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7759 0.8237 -0.4258 1.2091

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7652 -104.8332 -122.5391 4.3772 5.9060 4.3958

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