GENERAL INFO

Title: 000047053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -805.968899749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0563 -5.0393 -0.0052 10.3639

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5122 -86.9298 -94.8537 -1.2605 -2.4933 -0.0911

JOB |

Energies

Energy Value Units
SCF Done: -805.968859900 Eh
Zero-point correction 0.354037 Eh
Thermal correction to Energy 0.373838 Eh
Thermal correction to Enthalpy 0.374782 Eh
Thermal correction to Gibbs Free Energy 0.304631 Eh
Sum of electronic and zero-point Energies -805.614823 Eh
Sum of electronic and thermal Energies -805.595022 Eh
Sum of electronic and thermal Enthalpies -805.594078 Eh
Sum of electronic and thermal Free Energies -805.664229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4885 6.2011 0.0521 8.9754

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8814 -87.0695 -94.9361 6.9366 0.4868 0.7850

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