GENERAL INFO

Title: 000058307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 2 O 3
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: -919.975388003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6726 4.3305 -0.7709 4.4497

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3923 -116.3711 -123.7704 6.1286 1.0470 2.3440

JOB |

Energies

Energy Value Units
SCF Done: -919.975352071 Eh
Zero-point correction 0.371727 Eh
Thermal correction to Energy 0.394221 Eh
Thermal correction to Enthalpy 0.395165 Eh
Thermal correction to Gibbs Free Energy 0.315428 Eh
Sum of electronic and zero-point Energies -919.603625 Eh
Sum of electronic and thermal Energies -919.581131 Eh
Sum of electronic and thermal Enthalpies -919.580187 Eh
Sum of electronic and thermal Free Energies -919.659925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7086 4.3136 0.8306 4.4497

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8687 -117.0686 -123.7315 -6.8772 0.0369 -1.8697

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