GENERAL INFO

Title: 000238460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24N2O
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: -769.651997638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4767 0.3742 -3.0794 4.6595

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8954 -99.3040 -115.2408 0.3425 -4.8450 -0.0097

JOB |

Energies

Energy Value Units
SCF Done: -769.652010911 Eh
Zero-point correction 0.361003 Eh
Thermal correction to Energy 0.381130 Eh
Thermal correction to Enthalpy 0.382074 Eh
Thermal correction to Gibbs Free Energy 0.311752 Eh
Sum of electronic and zero-point Energies -769.291008 Eh
Sum of electronic and thermal Energies -769.270881 Eh
Sum of electronic and thermal Enthalpies -769.269937 Eh
Sum of electronic and thermal Free Energies -769.340259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8234 2.0316 3.1000 4.6593

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8425 -101.4121 -115.3710 3.2854 3.1369 -3.3346

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