GENERAL INFO

Title: 000210115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 3 O 1
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: -863.019727048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6276 2.5035 1.8626 4.7850

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5037 -125.5747 -116.7893 -6.4221 -4.2874 1.7762

JOB |

Energies

Energy Value Units
SCF Done: -863.019751030 Eh
Zero-point correction 0.388080 Eh
Thermal correction to Energy 0.408991 Eh
Thermal correction to Enthalpy 0.409935 Eh
Thermal correction to Gibbs Free Energy 0.336142 Eh
Sum of electronic and zero-point Energies -862.631671 Eh
Sum of electronic and thermal Energies -862.610760 Eh
Sum of electronic and thermal Enthalpies -862.609816 Eh
Sum of electronic and thermal Free Energies -862.683609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5561 -2.5247 1.9713 4.7860

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8092 -116.1601 -126.3875 5.1471 -4.5909 0.4852

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