GENERAL INFO

Title: 000274680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22N2O
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: -654.305416260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7507 3.5125 -2.6803 6.4877

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9712 -91.3549 -97.0736 8.1645 -4.0080 4.3279

JOB |

Energies

Energy Value Units
SCF Done: -654.305376203 Eh
Zero-point correction 0.322533 Eh
Thermal correction to Energy 0.340377 Eh
Thermal correction to Enthalpy 0.341322 Eh
Thermal correction to Gibbs Free Energy 0.277516 Eh
Sum of electronic and zero-point Energies -653.982844 Eh
Sum of electronic and thermal Energies -653.964999 Eh
Sum of electronic and thermal Enthalpies -653.964055 Eh
Sum of electronic and thermal Free Energies -654.027860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8418 -2.1771 3.7297 6.4880

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6810 -89.3789 -99.2761 -6.6731 6.9999 1.4906

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