GENERAL INFO

Title: 000288178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24N2O2
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: -920.921664016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2290 0.2153 2.8476 5.1029

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8914 -121.0258 -120.5178 2.1952 3.5358 -1.6328

JOB |

Energies

Energy Value Units
SCF Done: -920.921679325 Eh
Zero-point correction 0.380911 Eh
Thermal correction to Energy 0.402069 Eh
Thermal correction to Enthalpy 0.403013 Eh
Thermal correction to Gibbs Free Energy 0.327339 Eh
Sum of electronic and zero-point Energies -920.540768 Eh
Sum of electronic and thermal Energies -920.519611 Eh
Sum of electronic and thermal Enthalpies -920.518667 Eh
Sum of electronic and thermal Free Energies -920.594340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2348 -1.1307 -2.6131 5.1029

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4722 -121.9698 -119.6765 -3.4491 -3.1997 -1.1376

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