GENERAL INFO

Title: 000254321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22N2O2
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: -805.648128893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1688 -0.0581 0.0317 4.1693

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9158 -123.8127 -107.4146 -5.0964 0.6626 2.0144

JOB |

Energies

Energy Value Units
SCF Done: -805.648277300 Eh
Zero-point correction 0.346069 Eh
Thermal correction to Energy 0.362670 Eh
Thermal correction to Enthalpy 0.363615 Eh
Thermal correction to Gibbs Free Energy 0.301322 Eh
Sum of electronic and zero-point Energies -805.302208 Eh
Sum of electronic and thermal Energies -805.285607 Eh
Sum of electronic and thermal Enthalpies -805.284663 Eh
Sum of electronic and thermal Free Energies -805.346955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1690 -0.0709 0.0058 4.1696

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6880 -123.5272 -107.7206 5.0239 -0.9492 3.0023

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