GENERAL INFO

Title: 000259477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21NO3
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: -825.390948454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8787 0.4694 2.3230 2.5276

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2133 -118.6056 -99.1152 -6.6626 11.9001 6.2399

JOB |

Energies

Energy Value Units
SCF Done: -825.391070435 Eh
Zero-point correction 0.329483 Eh
Thermal correction to Energy 0.347480 Eh
Thermal correction to Enthalpy 0.348424 Eh
Thermal correction to Gibbs Free Energy 0.282678 Eh
Sum of electronic and zero-point Energies -825.061587 Eh
Sum of electronic and thermal Energies -825.043590 Eh
Sum of electronic and thermal Enthalpies -825.042646 Eh
Sum of electronic and thermal Free Energies -825.108393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6476 1.2666 -2.0893 2.5276

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9800 -117.7707 -101.9326 9.7924 -3.3927 -11.4968

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