GENERAL INFO

Title: 000059919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 3 O 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: -976.212252672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7327 1.0862 -6.0009 7.7194

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7199 -122.4000 -129.3348 4.1487 15.0922 -1.3529

JOB |

Energies

Energy Value Units
SCF Done: -976.212211466 Eh
Zero-point correction 0.395368 Eh
Thermal correction to Energy 0.418522 Eh
Thermal correction to Enthalpy 0.419466 Eh
Thermal correction to Gibbs Free Energy 0.340573 Eh
Sum of electronic and zero-point Energies -975.816843 Eh
Sum of electronic and thermal Energies -975.793689 Eh
Sum of electronic and thermal Enthalpies -975.792745 Eh
Sum of electronic and thermal Free Energies -975.871639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7336 0.0555 -6.0979 7.7198

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4939 -124.4150 -130.3143 6.4661 14.1393 -3.0068

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