GENERAL INFO

Title: 000234304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136029
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: -770.856684785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1367 2.0507 -1.1616 3.1813

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6574 -120.0287 -108.2429 4.4085 -3.3602 2.0019

JOB |

Energies

Energy Value Units
SCF Done: -770.856555118 Eh
Zero-point correction 0.385436 Eh
Thermal correction to Energy 0.406149 Eh
Thermal correction to Enthalpy 0.407093 Eh
Thermal correction to Gibbs Free Energy 0.334784 Eh
Sum of electronic and zero-point Energies -770.471119 Eh
Sum of electronic and thermal Energies -770.450406 Eh
Sum of electronic and thermal Enthalpies -770.449462 Eh
Sum of electronic and thermal Free Energies -770.521771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3093 -2.0006 0.8877 3.1817

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8329 -115.7136 -112.9099 4.2819 -0.9183 5.8155

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