GENERAL INFO

Title: 000125416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 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: -865.648434326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2249 1.3637 -1.5408 2.0699

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5133 -119.0594 -118.5486 -6.6541 2.6011 8.9356

JOB |

Energies

Energy Value Units
SCF Done: -865.648401443 Eh
Zero-point correction 0.365007 Eh
Thermal correction to Energy 0.383731 Eh
Thermal correction to Enthalpy 0.384675 Eh
Thermal correction to Gibbs Free Energy 0.317574 Eh
Sum of electronic and zero-point Energies -865.283394 Eh
Sum of electronic and thermal Energies -865.264671 Eh
Sum of electronic and thermal Enthalpies -865.263727 Eh
Sum of electronic and thermal Free Energies -865.330828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1999 -1.5202 -1.3905 2.0699

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4211 -121.1506 -116.5417 -6.7893 -1.8791 -8.3991

Report data Creative Commons License
This HTML file Creative Commons License