GENERAL INFO

Title: 000273817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24N2O
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: -731.664385132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1955 -3.2993 -0.3073 5.3462

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1797 -109.5449 -102.2159 3.5507 1.1286 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -731.664327626 Eh
Zero-point correction 0.364202 Eh
Thermal correction to Energy 0.380410 Eh
Thermal correction to Enthalpy 0.381354 Eh
Thermal correction to Gibbs Free Energy 0.322334 Eh
Sum of electronic and zero-point Energies -731.300125 Eh
Sum of electronic and thermal Energies -731.283918 Eh
Sum of electronic and thermal Enthalpies -731.282973 Eh
Sum of electronic and thermal Free Energies -731.341993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1660 3.3499 0.0588 5.3461

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2937 -109.7295 -102.2621 -3.7321 -0.9915 0.4381

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