GENERAL INFO

Title: 000266307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165970
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: -731.553769196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0153 2.9529 -0.4537 3.1554

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1151 -105.3051 -104.2186 -0.1527 5.2373 -0.3161

JOB |

Energies

Energy Value Units
SCF Done: -731.553779766 Eh
Zero-point correction 0.358356 Eh
Thermal correction to Energy 0.376680 Eh
Thermal correction to Enthalpy 0.377624 Eh
Thermal correction to Gibbs Free Energy 0.310094 Eh
Sum of electronic and zero-point Energies -731.195424 Eh
Sum of electronic and thermal Energies -731.177100 Eh
Sum of electronic and thermal Enthalpies -731.176155 Eh
Sum of electronic and thermal Free Energies -731.243685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6543 3.0592 0.4129 3.1556

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2715 -105.1482 -104.1590 -0.4129 5.2818 -0.2878

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