GENERAL INFO

Title: 000226061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H25N3O
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: -863.042742941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6220 5.1487 -2.2092 5.8327

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7020 -122.5616 -121.5877 -18.5720 0.2420 1.3179

JOB |

Energies

Energy Value Units
SCF Done: -863.042673751 Eh
Zero-point correction 0.389274 Eh
Thermal correction to Energy 0.409752 Eh
Thermal correction to Enthalpy 0.410696 Eh
Thermal correction to Gibbs Free Energy 0.337133 Eh
Sum of electronic and zero-point Energies -862.653400 Eh
Sum of electronic and thermal Energies -862.632922 Eh
Sum of electronic and thermal Enthalpies -862.631978 Eh
Sum of electronic and thermal Free Energies -862.705541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5215 -5.0063 -2.5776 5.8329

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3118 -121.3243 -121.9485 -19.6181 -1.6549 -1.5724

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