GENERAL INFO

Title: 000211612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126047
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: -769.702633280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1071 -1.9475 -2.2274 4.2905

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9208 -107.8128 -112.8559 -1.9219 -3.9551 -5.3196

JOB |

Energies

Energy Value Units
SCF Done: -769.702554937 Eh
Zero-point correction 0.363825 Eh
Thermal correction to Energy 0.383171 Eh
Thermal correction to Enthalpy 0.384115 Eh
Thermal correction to Gibbs Free Energy 0.314043 Eh
Sum of electronic and zero-point Energies -769.338729 Eh
Sum of electronic and thermal Energies -769.319384 Eh
Sum of electronic and thermal Enthalpies -769.318440 Eh
Sum of electronic and thermal Free Energies -769.388512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6440 2.3585 2.4205 4.2910

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2588 -114.1045 -107.9434 -3.5650 -0.7526 -6.1494

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