GENERAL INFO

Title: 000239649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H26N2O
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: -732.797595027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2092 1.8197 -1.8202 2.5823

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2181 -103.3714 -107.6949 -2.2835 -0.8929 3.2728

JOB |

Energies

Energy Value Units
SCF Done: -732.797532126 Eh
Zero-point correction 0.379744 Eh
Thermal correction to Energy 0.398647 Eh
Thermal correction to Enthalpy 0.399591 Eh
Thermal correction to Gibbs Free Energy 0.334633 Eh
Sum of electronic and zero-point Energies -732.417788 Eh
Sum of electronic and thermal Energies -732.398885 Eh
Sum of electronic and thermal Enthalpies -732.397941 Eh
Sum of electronic and thermal Free Energies -732.462899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2198 -2.0043 -1.6134 2.5824

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1447 -104.2656 -106.9997 -2.2845 1.0655 -3.7094

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