GENERAL INFO

Title: 000113790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 34 N 2 O 2
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -926.399768177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3247 1.2425 1.4571 1.9423

Quadrupole moment

XX YY ZZ XY XZ YZ
118.5419 -103.7151 -112.4965 3.5886 -7.4235 -1.4583

JOB |

Energies

Energy Value Units
SCF Done: -926.399685398 Eh
Zero-point correction 0.500099 Eh
Thermal correction to Energy 0.522757 Eh
Thermal correction to Enthalpy 0.523701 Eh
Thermal correction to Gibbs Free Energy 0.446545 Eh
Sum of electronic and zero-point Energies -925.899587 Eh
Sum of electronic and thermal Energies -925.876928 Eh
Sum of electronic and thermal Enthalpies -925.875984 Eh
Sum of electronic and thermal Free Energies -925.953140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0179 -0.6485 -0.9148 1.1215

Quadrupole moment

XX YY ZZ XY XZ YZ
118.4497 -104.4921 -111.8958 -7.6971 -5.1411 -2.8304

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