GENERAL INFO

Title: 000217614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24N2O
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: -769.699545236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1926 -1.8188 2.6736 4.5441

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7958 -105.2023 -119.1370 -0.6692 0.7098 5.1055

JOB |

Energies

Energy Value Units
SCF Done: -769.699509102 Eh
Zero-point correction 0.362661 Eh
Thermal correction to Energy 0.382716 Eh
Thermal correction to Enthalpy 0.383660 Eh
Thermal correction to Gibbs Free Energy 0.314303 Eh
Sum of electronic and zero-point Energies -769.336848 Eh
Sum of electronic and thermal Energies -769.316793 Eh
Sum of electronic and thermal Enthalpies -769.315849 Eh
Sum of electronic and thermal Free Energies -769.385206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1321 2.0858 -2.5466 4.5437

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8111 -106.0211 -118.3655 0.7762 -0.8628 6.1602

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