GENERAL INFO

Title: 000196045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 3 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: -1051.04437647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2759 3.1231 0.2842 7.9229

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6161 -134.5427 -134.8920 -10.9184 -1.9394 -4.8374

JOB |

Energies

Energy Value Units
SCF Done: -1051.04429508 Eh
Zero-point correction 0.386711 Eh
Thermal correction to Energy 0.408816 Eh
Thermal correction to Enthalpy 0.409760 Eh
Thermal correction to Gibbs Free Energy 0.333784 Eh
Sum of electronic and zero-point Energies -1050.657584 Eh
Sum of electronic and thermal Energies -1050.635479 Eh
Sum of electronic and thermal Enthalpies -1050.634535 Eh
Sum of electronic and thermal Free Energies -1050.710511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5501 2.3467 0.5058 7.9226

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1914 -133.0376 -135.2423 -6.6717 -3.9421 -4.8627

Report data Creative Commons License
This HTML file Creative Commons License