GENERAL INFO

Title: 000239297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154065
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: -769.665632531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1368 1.6955 -0.3012 2.7443

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7120 -101.3661 -113.3993 -1.4995 0.9149 -5.8824

JOB |

Energies

Energy Value Units
SCF Done: -769.665586585 Eh
Zero-point correction 0.362806 Eh
Thermal correction to Energy 0.383171 Eh
Thermal correction to Enthalpy 0.384115 Eh
Thermal correction to Gibbs Free Energy 0.309927 Eh
Sum of electronic and zero-point Energies -769.302781 Eh
Sum of electronic and thermal Energies -769.282416 Eh
Sum of electronic and thermal Enthalpies -769.281472 Eh
Sum of electronic and thermal Free Energies -769.355660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3889 1.1788 -0.6581 2.7440

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1363 -103.6705 -113.5490 -1.2997 -5.3591 -1.1870

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