GENERAL INFO

Title: 000217426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21NO2
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: -750.246493973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2263 1.5302 -2.1175 3.4324

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9732 -97.9219 -104.5017 1.3253 7.7569 1.4870

JOB |

Energies

Energy Value Units
SCF Done: -750.246490534 Eh
Zero-point correction 0.323665 Eh
Thermal correction to Energy 0.341323 Eh
Thermal correction to Enthalpy 0.342267 Eh
Thermal correction to Gibbs Free Energy 0.277375 Eh
Sum of electronic and zero-point Energies -749.922826 Eh
Sum of electronic and thermal Energies -749.905168 Eh
Sum of electronic and thermal Enthalpies -749.904224 Eh
Sum of electronic and thermal Free Energies -749.969115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0655 -1.3853 2.3662 3.4328

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7275 -97.6588 -105.4993 -2.1013 -6.4087 0.7975

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