GENERAL INFO

Title: 000059008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 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: -654.095923467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0966 -2.3215 -1.3165 2.8854

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9925 -83.4353 -97.7754 -7.0396 8.5474 2.7469

JOB |

Energies

Energy Value Units
SCF Done: -654.095937168 Eh
Zero-point correction 0.310021 Eh
Thermal correction to Energy 0.326662 Eh
Thermal correction to Enthalpy 0.327606 Eh
Thermal correction to Gibbs Free Energy 0.265592 Eh
Sum of electronic and zero-point Energies -653.785917 Eh
Sum of electronic and thermal Energies -653.769275 Eh
Sum of electronic and thermal Enthalpies -653.768331 Eh
Sum of electronic and thermal Free Energies -653.830346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5471 -2.4023 -0.4000 2.8852

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4839 -85.7699 -99.6849 -5.8954 10.7297 -0.7423

Report data Creative Commons License
This HTML file Creative Commons License