GENERAL INFO

Title: 000258872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160689
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: -844.782457762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3444 -1.7457 1.6503 2.4269

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2113 -117.6006 -107.7714 10.1633 -9.6580 1.7997

JOB |

Energies

Energy Value Units
SCF Done: -844.782399050 Eh
Zero-point correction 0.368805 Eh
Thermal correction to Energy 0.389019 Eh
Thermal correction to Enthalpy 0.389963 Eh
Thermal correction to Gibbs Free Energy 0.316672 Eh
Sum of electronic and zero-point Energies -844.413594 Eh
Sum of electronic and thermal Energies -844.393380 Eh
Sum of electronic and thermal Enthalpies -844.392436 Eh
Sum of electronic and thermal Free Energies -844.465727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3774 2.1732 1.0132 2.4272

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9833 -118.1096 -107.7105 12.2514 5.8240 1.3679

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