GENERAL INFO

Title: 000064876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 1 O 2
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: -863.277021651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0003 -1.2154 2.2349 3.2363

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8378 -130.9327 -113.1477 3.3246 6.6373 8.5010

JOB |

Energies

Energy Value Units
SCF Done: -863.277006327 Eh
Zero-point correction 0.320349 Eh
Thermal correction to Energy 0.339179 Eh
Thermal correction to Enthalpy 0.340123 Eh
Thermal correction to Gibbs Free Energy 0.269671 Eh
Sum of electronic and zero-point Energies -862.956658 Eh
Sum of electronic and thermal Energies -862.937827 Eh
Sum of electronic and thermal Enthalpies -862.936883 Eh
Sum of electronic and thermal Free Energies -863.007335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2741 1.9296 -2.2638 3.2360

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8060 -104.9760 -112.9680 2.8016 7.3287 6.5455

Report data Creative Commons License
This HTML file Creative Commons License