GENERAL INFO

Title: 000185761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 2 O 1
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: -729.193394291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2372 4.9350 0.6725 6.5391

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0747 -100.4094 -100.7465 -14.3713 3.9945 -2.6919

JOB |

Energies

Energy Value Units
SCF Done: -729.193217693 Eh
Zero-point correction 0.317441 Eh
Thermal correction to Energy 0.332707 Eh
Thermal correction to Enthalpy 0.333651 Eh
Thermal correction to Gibbs Free Energy 0.274820 Eh
Sum of electronic and zero-point Energies -728.875777 Eh
Sum of electronic and thermal Energies -728.860511 Eh
Sum of electronic and thermal Enthalpies -728.859567 Eh
Sum of electronic and thermal Free Energies -728.918398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7883 -4.4176 0.5590 6.5388

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2752 -97.4566 -100.8099 -11.3841 -3.9872 3.1394

Report data Creative Commons License
This HTML file Creative Commons License