GENERAL INFO

Title: 000071513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -731.301027273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9774 3.3030 -0.0886 6.8298

Quadrupole moment

XX YY ZZ XY XZ YZ
66.7498 -77.5827 -79.9119 -20.3405 -0.4217 -5.1823

JOB |

Energies

Energy Value Units
SCF Done: -731.300984029 Eh
Zero-point correction 0.378883 Eh
Thermal correction to Energy 0.397205 Eh
Thermal correction to Enthalpy 0.398149 Eh
Thermal correction to Gibbs Free Energy 0.332192 Eh
Sum of electronic and zero-point Energies -730.922101 Eh
Sum of electronic and thermal Energies -730.903780 Eh
Sum of electronic and thermal Enthalpies -730.902835 Eh
Sum of electronic and thermal Free Energies -730.968792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0393 -0.9699 2.4001 5.6653

Quadrupole moment

XX YY ZZ XY XZ YZ
68.7556 -75.5865 -85.4273 -4.4487 4.2583 -1.3746

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