GENERAL INFO

Title: 000294246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H28N2O
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: -772.054050146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0084 -0.5245 0.6130 0.8068

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7305 -113.4844 -110.5628 1.0313 -3.1411 0.3385

JOB |

Energies

Energy Value Units
SCF Done: -772.053996527 Eh
Zero-point correction 0.413185 Eh
Thermal correction to Energy 0.432253 Eh
Thermal correction to Enthalpy 0.433197 Eh
Thermal correction to Gibbs Free Energy 0.365074 Eh
Sum of electronic and zero-point Energies -771.640811 Eh
Sum of electronic and thermal Energies -771.621744 Eh
Sum of electronic and thermal Enthalpies -771.620800 Eh
Sum of electronic and thermal Free Energies -771.688922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0195 -0.5573 0.5833 0.8070

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6696 -113.5599 -110.5565 1.0032 -3.0020 0.2289

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