GENERAL INFO

Title: 000299371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23NO
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: -714.389281593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1913 1.3062 2.3253 4.1590

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1190 -98.6276 -110.9347 -0.4482 -5.0447 -1.9798

JOB |

Energies

Energy Value Units
SCF Done: -714.389273339 Eh
Zero-point correction 0.349895 Eh
Thermal correction to Energy 0.366637 Eh
Thermal correction to Enthalpy 0.367581 Eh
Thermal correction to Gibbs Free Energy 0.304992 Eh
Sum of electronic and zero-point Energies -714.039378 Eh
Sum of electronic and thermal Energies -714.022636 Eh
Sum of electronic and thermal Enthalpies -714.021692 Eh
Sum of electronic and thermal Free Energies -714.084282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2459 -0.5174 -2.5475 4.1585

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1812 -98.4695 -111.0186 -0.6843 5.4016 1.4594

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