GENERAL INFO

Title: 000030959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 2 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: -805.569440308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2838 -3.1910 -3.5778 4.8025

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3651 -106.2398 -110.2075 -8.3513 -3.7257 4.2448

JOB |

Energies

Energy Value Units
SCF Done: -805.569468443 Eh
Zero-point correction 0.338527 Eh
Thermal correction to Energy 0.358930 Eh
Thermal correction to Enthalpy 0.359874 Eh
Thermal correction to Gibbs Free Energy 0.287092 Eh
Sum of electronic and zero-point Energies -805.230942 Eh
Sum of electronic and thermal Energies -805.210539 Eh
Sum of electronic and thermal Enthalpies -805.209595 Eh
Sum of electronic and thermal Free Energies -805.282377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3950 4.3934 1.8988 4.8024

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8889 -103.0015 -113.0281 8.4504 -1.3383 0.5476

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