GENERAL INFO

Title: 000240255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24N2O
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: -769.676577341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6520 -3.8339 -1.5621 4.9165

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9464 -97.0246 -108.4499 2.0341 4.9045 8.6008

JOB |

Energies

Energy Value Units
SCF Done: -769.676499636 Eh
Zero-point correction 0.362551 Eh
Thermal correction to Energy 0.382189 Eh
Thermal correction to Enthalpy 0.383133 Eh
Thermal correction to Gibbs Free Energy 0.311635 Eh
Sum of electronic and zero-point Energies -769.313949 Eh
Sum of electronic and thermal Energies -769.294310 Eh
Sum of electronic and thermal Enthalpies -769.293366 Eh
Sum of electronic and thermal Free Energies -769.364865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6059 -3.2282 -0.8661 4.9167

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6554 -95.2300 -109.6036 -2.0054 2.5923 8.0351

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