GENERAL INFO

Title: 000299759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187839
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: -731.653697777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3736 0.1740 3.1321 3.1591

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3736 -102.5713 -109.0508 1.3534 -17.2524 3.6102

JOB |

Energies

Energy Value Units
SCF Done: -731.653483624 Eh
Zero-point correction 0.364195 Eh
Thermal correction to Energy 0.380274 Eh
Thermal correction to Enthalpy 0.381218 Eh
Thermal correction to Gibbs Free Energy 0.320533 Eh
Sum of electronic and zero-point Energies -731.289289 Eh
Sum of electronic and thermal Energies -731.273209 Eh
Sum of electronic and thermal Enthalpies -731.272265 Eh
Sum of electronic and thermal Free Energies -731.332951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3923 0.2098 -3.1276 3.1591

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1387 -102.7722 -107.8745 -3.6966 17.2715 2.0838

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