GENERAL INFO

Title: 000128109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 1 O 2
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: -788.316668907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4826 -0.7809 -0.7398 2.7057

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3999 -97.6215 -109.8152 3.3037 -1.3221 3.3785

JOB |

Energies

Energy Value Units
SCF Done: -788.316691139 Eh
Zero-point correction 0.332461 Eh
Thermal correction to Energy 0.349134 Eh
Thermal correction to Enthalpy 0.350078 Eh
Thermal correction to Gibbs Free Energy 0.287279 Eh
Sum of electronic and zero-point Energies -787.984230 Eh
Sum of electronic and thermal Energies -787.967557 Eh
Sum of electronic and thermal Enthalpies -787.966613 Eh
Sum of electronic and thermal Free Energies -788.029412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4692 -0.8015 0.7617 2.7055

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2186 -97.7991 -109.4861 -3.2036 -1.4506 -3.8870

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