GENERAL INFO

Title: 000258290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22N2O
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: -692.338042866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1402 2.8309 -1.9933 3.6452

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8839 -102.7829 -97.6815 -6.3576 4.5769 7.2128

JOB |

Energies

Energy Value Units
SCF Done: -692.337971265 Eh
Zero-point correction 0.334069 Eh
Thermal correction to Energy 0.349128 Eh
Thermal correction to Enthalpy 0.350072 Eh
Thermal correction to Gibbs Free Energy 0.290917 Eh
Sum of electronic and zero-point Energies -692.003903 Eh
Sum of electronic and thermal Energies -691.988843 Eh
Sum of electronic and thermal Enthalpies -691.987899 Eh
Sum of electronic and thermal Free Energies -692.047055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1491 3.0156 1.6947 3.6450

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1216 -104.3012 -96.2669 7.1031 4.0678 -6.5704

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