GENERAL INFO

Title: 000087752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 2 O 2
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: -844.863593524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3197 -0.8281 -0.3762 2.4917

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1542 -120.2085 -123.1154 0.6880 -5.9764 9.1542

JOB |

Energies

Energy Value Units
SCF Done: -844.863554869 Eh
Zero-point correction 0.374188 Eh
Thermal correction to Energy 0.391805 Eh
Thermal correction to Enthalpy 0.392749 Eh
Thermal correction to Gibbs Free Energy 0.327504 Eh
Sum of electronic and zero-point Energies -844.489367 Eh
Sum of electronic and thermal Energies -844.471750 Eh
Sum of electronic and thermal Enthalpies -844.470806 Eh
Sum of electronic and thermal Free Energies -844.536051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3299 0.8418 -0.2678 2.4917

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8472 -118.3600 -125.0893 0.2133 5.7872 -8.5861

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