GENERAL INFO

Title: 000290369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24N2O2
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: -844.794398856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7971 -0.2577 -2.5016 3.0909

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9536 -108.5289 -111.4405 4.6586 4.4763 -0.9561

JOB |

Energies

Energy Value Units
SCF Done: -844.794390707 Eh
Zero-point correction 0.370149 Eh
Thermal correction to Energy 0.389696 Eh
Thermal correction to Enthalpy 0.390640 Eh
Thermal correction to Gibbs Free Energy 0.318622 Eh
Sum of electronic and zero-point Energies -844.424242 Eh
Sum of electronic and thermal Energies -844.404694 Eh
Sum of electronic and thermal Enthalpies -844.403750 Eh
Sum of electronic and thermal Free Energies -844.475768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9437 -0.3055 -2.3833 3.0906

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3932 -109.1752 -111.0725 5.0215 4.7463 -0.8402

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