GENERAL INFO

Title: 000024236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 N 1 O 3
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: -826.593700091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5517 -1.9236 3.0692 5.0729

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7656 -103.7815 -109.0331 1.3796 -2.8118 9.3524

JOB |

Energies

Energy Value Units
SCF Done: -826.593680192 Eh
Zero-point correction 0.347509 Eh
Thermal correction to Energy 0.366541 Eh
Thermal correction to Enthalpy 0.367485 Eh
Thermal correction to Gibbs Free Energy 0.301094 Eh
Sum of electronic and zero-point Energies -826.246171 Eh
Sum of electronic and thermal Energies -826.227140 Eh
Sum of electronic and thermal Enthalpies -826.226195 Eh
Sum of electronic and thermal Free Energies -826.292587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4789 0.5740 3.6476 5.0732

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6755 -97.3165 -115.7275 0.5276 2.5914 -3.3441

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