GENERAL INFO

Title: 000290362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182662
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: -805.544403734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2651 -2.4515 1.6882 2.9884

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9966 -110.5489 -103.5935 -9.5067 6.6181 -2.8279

JOB |

Energies

Energy Value Units
SCF Done: -805.544382696 Eh
Zero-point correction 0.341750 Eh
Thermal correction to Energy 0.360263 Eh
Thermal correction to Enthalpy 0.361207 Eh
Thermal correction to Gibbs Free Energy 0.292076 Eh
Sum of electronic and zero-point Energies -805.202633 Eh
Sum of electronic and thermal Energies -805.184120 Eh
Sum of electronic and thermal Enthalpies -805.183176 Eh
Sum of electronic and thermal Free Energies -805.252307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5717 2.5334 1.4779 2.9882

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6910 -111.9212 -104.7572 -9.7121 -6.2560 2.1769

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