GENERAL INFO

Title: 000021110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -825.411131520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7535 1.3828 -0.1842 1.5856

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3245 -102.1640 -107.9326 2.0768 0.1949 -3.2877

JOB |

Energies

Energy Value Units
SCF Done: -825.411113609 Eh
Zero-point correction 0.326146 Eh
Thermal correction to Energy 0.346265 Eh
Thermal correction to Enthalpy 0.347209 Eh
Thermal correction to Gibbs Free Energy 0.273630 Eh
Sum of electronic and zero-point Energies -825.084967 Eh
Sum of electronic and thermal Energies -825.064849 Eh
Sum of electronic and thermal Enthalpies -825.063905 Eh
Sum of electronic and thermal Free Energies -825.137483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9283 1.2558 -0.2720 1.5852

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2121 -100.7252 -109.2715 -0.7046 0.7754 0.7046

Report data Creative Commons License
This HTML file Creative Commons License