GENERAL INFO

Title: 000296061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H26N2O
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: -770.822247610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0787 0.5201 1.1202 1.2376

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4280 -108.0424 -108.7679 -0.2294 2.6350 5.9562

JOB |

Energies

Energy Value Units
SCF Done: -770.822247969 Eh
Zero-point correction 0.384820 Eh
Thermal correction to Energy 0.405715 Eh
Thermal correction to Enthalpy 0.406660 Eh
Thermal correction to Gibbs Free Energy 0.331377 Eh
Sum of electronic and zero-point Energies -770.437428 Eh
Sum of electronic and thermal Energies -770.416532 Eh
Sum of electronic and thermal Enthalpies -770.415588 Eh
Sum of electronic and thermal Free Energies -770.490871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2260 0.0846 -1.2134 1.2372

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8459 -112.1366 -104.2911 1.6947 1.6352 -4.3950

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