GENERAL INFO

Title: 000297100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192284
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: -844.830055258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1234 0.7622 -0.3379 1.3990

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6706 -125.9017 -110.2417 9.8382 -0.7345 2.9787

JOB |

Energies

Energy Value Units
SCF Done: -844.829982375 Eh
Zero-point correction 0.372599 Eh
Thermal correction to Energy 0.389849 Eh
Thermal correction to Enthalpy 0.390793 Eh
Thermal correction to Gibbs Free Energy 0.327360 Eh
Sum of electronic and zero-point Energies -844.457384 Eh
Sum of electronic and thermal Energies -844.440133 Eh
Sum of electronic and thermal Enthalpies -844.439189 Eh
Sum of electronic and thermal Free Energies -844.502622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1325 0.5834 -0.5772 1.3986

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5006 -121.5841 -114.5884 8.8158 -4.2297 7.6678

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