GENERAL INFO

Title: 000053866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35081
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: -805.572392687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5222 -4.8671 -1.7187 5.7449

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2854 -104.4584 -111.6799 -0.7866 -0.6883 -0.5514

JOB |

Energies

Energy Value Units
SCF Done: -805.572349648 Eh
Zero-point correction 0.338964 Eh
Thermal correction to Energy 0.359079 Eh
Thermal correction to Enthalpy 0.360023 Eh
Thermal correction to Gibbs Free Energy 0.286295 Eh
Sum of electronic and zero-point Energies -805.233385 Eh
Sum of electronic and thermal Energies -805.213271 Eh
Sum of electronic and thermal Enthalpies -805.212326 Eh
Sum of electronic and thermal Free Energies -805.286055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5754 5.0545 0.9055 5.7447

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4352 -105.7092 -111.1561 0.3985 -0.0989 -1.4358

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