GENERAL INFO

Title: 000208814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 N 3 O 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: -1050.13501246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0352 -1.9334 -1.4513 3.8803

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0406 -136.6854 -138.9379 -8.6615 1.1366 -3.2761

JOB |

Energies

Energy Value Units
SCF Done: -1050.13509757 Eh
Zero-point correction 0.379567 Eh
Thermal correction to Energy 0.401336 Eh
Thermal correction to Enthalpy 0.402280 Eh
Thermal correction to Gibbs Free Energy 0.326356 Eh
Sum of electronic and zero-point Energies -1049.755530 Eh
Sum of electronic and thermal Energies -1049.733762 Eh
Sum of electronic and thermal Enthalpies -1049.732818 Eh
Sum of electronic and thermal Free Energies -1049.808741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9042 -2.4524 0.7828 3.8809

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6593 -137.6825 -136.7248 8.3439 3.9450 2.9452

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