GENERAL INFO

Title: 000272953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19NO2
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: -863.288315134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6462 3.5758 1.2878 3.8552

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4158 -119.7920 -116.5293 0.7203 7.0339 5.0001

JOB |

Energies

Energy Value Units
SCF Done: -863.288313362 Eh
Zero-point correction 0.319387 Eh
Thermal correction to Energy 0.338872 Eh
Thermal correction to Enthalpy 0.339816 Eh
Thermal correction to Gibbs Free Energy 0.267321 Eh
Sum of electronic and zero-point Energies -862.968926 Eh
Sum of electronic and thermal Energies -862.949441 Eh
Sum of electronic and thermal Enthalpies -862.948497 Eh
Sum of electronic and thermal Free Energies -863.020992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7205 -3.5265 -1.3809 3.8552

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6934 -118.6591 -116.1755 -0.4982 -7.1132 5.0832

Report data Creative Commons License
This HTML file Creative Commons License