GENERAL INFO

Title: 000232252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139336
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: -808.890223802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2273 1.7472 -0.4985 2.1926

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3182 -116.7998 -119.2857 8.9912 -7.6038 -1.2878

JOB |

Energies

Energy Value Units
SCF Done: -808.890261166 Eh
Zero-point correction 0.393395 Eh
Thermal correction to Energy 0.413527 Eh
Thermal correction to Enthalpy 0.414472 Eh
Thermal correction to Gibbs Free Energy 0.341890 Eh
Sum of electronic and zero-point Energies -808.496866 Eh
Sum of electronic and thermal Energies -808.476734 Eh
Sum of electronic and thermal Enthalpies -808.475789 Eh
Sum of electronic and thermal Free Energies -808.548372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1931 1.7845 0.4469 2.1927

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2276 -116.4664 -119.4354 -9.0932 -7.1037 1.3015

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