GENERAL INFO

Title: 000050757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 N 2 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: -923.343502577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7501 -1.3195 3.6579 4.7628

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0820 -134.2606 -128.9730 2.7980 -13.0996 1.3676

JOB |

Energies

Energy Value Units
SCF Done: -923.343487886 Eh
Zero-point correction 0.423851 Eh
Thermal correction to Energy 0.448144 Eh
Thermal correction to Enthalpy 0.449088 Eh
Thermal correction to Gibbs Free Energy 0.365137 Eh
Sum of electronic and zero-point Energies -922.919637 Eh
Sum of electronic and thermal Energies -922.895344 Eh
Sum of electronic and thermal Enthalpies -922.894400 Eh
Sum of electronic and thermal Free Energies -922.978351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7384 1.3317 -3.6623 4.7628

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8173 -134.1302 -129.3179 -4.0437 13.7501 1.2574

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