GENERAL INFO

Title: 000231147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26N2O
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: -808.893267632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5976 0.2821 -0.9714 1.8909

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6441 -112.2779 -110.1521 4.3502 -11.6545 3.2189

JOB |

Energies

Energy Value Units
SCF Done: -808.893189977 Eh
Zero-point correction 0.393474 Eh
Thermal correction to Energy 0.413452 Eh
Thermal correction to Enthalpy 0.414396 Eh
Thermal correction to Gibbs Free Energy 0.342461 Eh
Sum of electronic and zero-point Energies -808.499716 Eh
Sum of electronic and thermal Energies -808.479738 Eh
Sum of electronic and thermal Enthalpies -808.478794 Eh
Sum of electronic and thermal Free Energies -808.550729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5601 0.1446 1.0575 1.8902

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0599 -111.4051 -111.9610 -2.5154 -13.0964 -3.4360

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