GENERAL INFO

Title: 000258321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161106
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: -844.780204912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1905 -0.8672 2.1947 2.6431

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3684 -113.1321 -113.3970 8.1778 -10.1649 5.5843

JOB |

Energies

Energy Value Units
SCF Done: -844.780154341 Eh
Zero-point correction 0.369431 Eh
Thermal correction to Energy 0.389252 Eh
Thermal correction to Enthalpy 0.390197 Eh
Thermal correction to Gibbs Free Energy 0.317833 Eh
Sum of electronic and zero-point Energies -844.410724 Eh
Sum of electronic and thermal Energies -844.390902 Eh
Sum of electronic and thermal Enthalpies -844.389958 Eh
Sum of electronic and thermal Free Energies -844.462322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2111 1.8217 1.4842 2.6435

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6878 -118.0239 -108.7095 11.6995 4.7179 -3.2065

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