GENERAL INFO

Title: 000217822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131401
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: -844.847137918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0538 -2.2753 1.0623 4.7685

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5221 -112.4218 -117.6804 2.7582 -0.9647 2.1752

JOB |

Energies

Energy Value Units
SCF Done: -844.847122864 Eh
Zero-point correction 0.366677 Eh
Thermal correction to Energy 0.388484 Eh
Thermal correction to Enthalpy 0.389428 Eh
Thermal correction to Gibbs Free Energy 0.313847 Eh
Sum of electronic and zero-point Energies -844.480446 Eh
Sum of electronic and thermal Energies -844.458639 Eh
Sum of electronic and thermal Enthalpies -844.457695 Eh
Sum of electronic and thermal Free Energies -844.533276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1171 1.9554 1.4010 4.7683

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8783 -112.3038 -118.5513 1.7054 0.7344 -1.4431

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