GENERAL INFO

Title: 000289230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183568
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: -825.452803572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9844 2.7559 -0.1442 6.5901

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5197 -103.4205 -107.7738 4.5477 0.7937 -2.3912

JOB |

Energies

Energy Value Units
SCF Done: -825.452819815 Eh
Zero-point correction 0.326355 Eh
Thermal correction to Energy 0.345939 Eh
Thermal correction to Enthalpy 0.346883 Eh
Thermal correction to Gibbs Free Energy 0.278839 Eh
Sum of electronic and zero-point Energies -825.126465 Eh
Sum of electronic and thermal Energies -825.106881 Eh
Sum of electronic and thermal Enthalpies -825.105937 Eh
Sum of electronic and thermal Free Energies -825.173981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1108 -2.4564 0.2312 6.5901

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2750 -103.4057 -108.1734 5.7988 -0.7749 2.0070

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