GENERAL INFO

Title: 000013292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 N 3 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: -785.647742594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8151 1.4706 -0.9679 4.2018

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1497 -101.5867 -112.9378 -4.2983 -0.4161 -2.9384

JOB |

Energies

Energy Value Units
SCF Done: -785.647710216 Eh
Zero-point correction 0.349235 Eh
Thermal correction to Energy 0.369798 Eh
Thermal correction to Enthalpy 0.370742 Eh
Thermal correction to Gibbs Free Energy 0.297327 Eh
Sum of electronic and zero-point Energies -785.298475 Eh
Sum of electronic and thermal Energies -785.277912 Eh
Sum of electronic and thermal Enthalpies -785.276968 Eh
Sum of electronic and thermal Free Energies -785.350383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0268 -0.7846 0.9039 4.2009

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2616 -102.7272 -112.9464 1.8862 0.5616 -2.9266

Report data Creative Commons License
This HTML file Creative Commons License