GENERAL INFO

Title: 000265168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166830
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: -805.589781498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3997 0.3637 6.6173 6.6393

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1274 -114.3102 -123.0623 6.8154 -1.7875 2.0350

JOB |

Energies

Energy Value Units
SCF Done: -805.589714880 Eh
Zero-point correction 0.344179 Eh
Thermal correction to Energy 0.360975 Eh
Thermal correction to Enthalpy 0.361920 Eh
Thermal correction to Gibbs Free Energy 0.298514 Eh
Sum of electronic and zero-point Energies -805.245536 Eh
Sum of electronic and thermal Energies -805.228739 Eh
Sum of electronic and thermal Enthalpies -805.227795 Eh
Sum of electronic and thermal Free Energies -805.291201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4914 -6.5930 0.6122 6.6395

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6708 -117.8091 -113.6342 2.2521 7.8062 -1.9842

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