GENERAL INFO

Title: 000037291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -864.748329207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.1496 2.7850 2.5911 15.6198

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3326 -93.0027 -102.2508 -14.6469 -11.7027 0.6095

JOB |

Energies

Energy Value Units
SCF Done: -864.748256016 Eh
Zero-point correction 0.353340 Eh
Thermal correction to Energy 0.372505 Eh
Thermal correction to Enthalpy 0.373449 Eh
Thermal correction to Gibbs Free Energy 0.303564 Eh
Sum of electronic and zero-point Energies -864.394916 Eh
Sum of electronic and thermal Energies -864.375751 Eh
Sum of electronic and thermal Enthalpies -864.374807 Eh
Sum of electronic and thermal Free Energies -864.444692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.3744 -1.4622 1.7336 14.5522

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0002 -94.7942 -103.5010 -9.3083 7.8038 0.3825

Report data Creative Commons License
This HTML file Creative Commons License