GENERAL INFO

Title: 000056822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 25 N 3 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: -862.011895793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0339 2.0765 -0.4549 2.9420

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4011 -116.3623 -126.2207 6.8728 13.6981 -5.8812

JOB |

Energies

Energy Value Units
SCF Done: -862.011859513 Eh
Zero-point correction 0.374858 Eh
Thermal correction to Energy 0.397463 Eh
Thermal correction to Enthalpy 0.398407 Eh
Thermal correction to Gibbs Free Energy 0.321594 Eh
Sum of electronic and zero-point Energies -861.637002 Eh
Sum of electronic and thermal Energies -861.614396 Eh
Sum of electronic and thermal Enthalpies -861.613452 Eh
Sum of electronic and thermal Free Energies -861.690265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0707 1.8439 -0.9825 2.9416

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8274 -117.5016 -122.5422 10.5030 13.1610 -4.9421

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