GENERAL INFO

Title: 000273565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N2O3
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: -992.521167350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1178 3.6912 -3.7048 7.3173

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5578 -133.0512 -135.7206 -14.1745 -5.7125 1.6104

JOB |

Energies

Energy Value Units
SCF Done: -992.521237559 Eh
Zero-point correction 0.319195 Eh
Thermal correction to Energy 0.338993 Eh
Thermal correction to Enthalpy 0.339937 Eh
Thermal correction to Gibbs Free Energy 0.269885 Eh
Sum of electronic and zero-point Energies -992.202043 Eh
Sum of electronic and thermal Energies -992.182245 Eh
Sum of electronic and thermal Enthalpies -992.181301 Eh
Sum of electronic and thermal Free Energies -992.251353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7631 3.5325 2.8011 7.3170

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2374 -136.0469 -135.2655 8.6579 -10.6438 -1.6649

Report data Creative Commons License
This HTML file Creative Commons License