GENERAL INFO

Title: 000067289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 3
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: -784.284023835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8425 0.2631 0.0683 3.8521

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5775 -101.8952 -119.3542 0.5782 0.9721 -0.0631

JOB |

Energies

Energy Value Units
SCF Done: -784.284024792 Eh
Zero-point correction 0.311716 Eh
Thermal correction to Energy 0.331385 Eh
Thermal correction to Enthalpy 0.332329 Eh
Thermal correction to Gibbs Free Energy 0.262362 Eh
Sum of electronic and zero-point Energies -783.972308 Eh
Sum of electronic and thermal Energies -783.952640 Eh
Sum of electronic and thermal Enthalpies -783.951695 Eh
Sum of electronic and thermal Free Energies -784.021663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8276 0.4355 0.0020 3.8523

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9661 -101.7991 -119.3733 -1.9878 0.0527 0.0044

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