GENERAL INFO

Title: 000104923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 N 2 O 2
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: -730.631158242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3378 -3.3640 0.4210 4.7575

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3761 -100.5431 -102.9843 -3.8863 7.3906 3.0490

JOB |

Energies

Energy Value Units
SCF Done: -730.631166050 Eh
Zero-point correction 0.348611 Eh
Thermal correction to Energy 0.368659 Eh
Thermal correction to Enthalpy 0.369604 Eh
Thermal correction to Gibbs Free Energy 0.297117 Eh
Sum of electronic and zero-point Energies -730.282555 Eh
Sum of electronic and thermal Energies -730.262507 Eh
Sum of electronic and thermal Enthalpies -730.261563 Eh
Sum of electronic and thermal Free Energies -730.334049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5652 3.1285 0.3622 4.7570

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0910 -101.5730 -103.2924 -3.0690 -7.0695 -3.6199

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