GENERAL INFO

Title: 000290361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182663
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: -769.670439401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0803 0.6718 -1.1889 2.4885

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5889 -106.3868 -106.2396 -0.8118 -3.6001 -3.4660

JOB |

Energies

Energy Value Units
SCF Done: -769.670452312 Eh
Zero-point correction 0.365869 Eh
Thermal correction to Energy 0.384489 Eh
Thermal correction to Enthalpy 0.385433 Eh
Thermal correction to Gibbs Free Energy 0.316652 Eh
Sum of electronic and zero-point Energies -769.304583 Eh
Sum of electronic and thermal Energies -769.285963 Eh
Sum of electronic and thermal Enthalpies -769.285019 Eh
Sum of electronic and thermal Free Energies -769.353801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1459 0.6783 -1.0632 2.4890

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8344 -106.1173 -106.9106 -0.6294 -3.5472 -3.3674

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