GENERAL INFO

Title: 000089418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -822.297462038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2652 1.8737 2.5284 3.1582

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0499 -107.6661 -111.6842 -0.3258 -2.0466 -3.5475

JOB |

Energies

Energy Value Units
SCF Done: -822.297485617 Eh
Zero-point correction 0.323906 Eh
Thermal correction to Energy 0.341371 Eh
Thermal correction to Enthalpy 0.342315 Eh
Thermal correction to Gibbs Free Energy 0.276210 Eh
Sum of electronic and zero-point Energies -821.973579 Eh
Sum of electronic and thermal Energies -821.956114 Eh
Sum of electronic and thermal Enthalpies -821.955170 Eh
Sum of electronic and thermal Free Energies -822.021276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2268 1.5885 2.7206 3.1585

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0556 -107.2017 -112.5633 -0.3980 -1.9538 -3.3490

Report data Creative Commons License
This HTML file Creative Commons License