GENERAL INFO

Title: 000114814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -824.932623854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2627 0.3161 -1.9812 3.8302

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5481 -123.6902 -122.0246 4.6383 -0.5562 5.4574

JOB |

Energies

Energy Value Units
SCF Done: -824.932617643 Eh
Zero-point correction 0.380640 Eh
Thermal correction to Energy 0.400089 Eh
Thermal correction to Enthalpy 0.401033 Eh
Thermal correction to Gibbs Free Energy 0.332908 Eh
Sum of electronic and zero-point Energies -824.551977 Eh
Sum of electronic and thermal Energies -824.532529 Eh
Sum of electronic and thermal Enthalpies -824.531585 Eh
Sum of electronic and thermal Free Energies -824.599709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3238 0.1624 -1.8970 3.8304

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7451 -121.4431 -124.2548 4.4714 1.2560 -5.2830

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