GENERAL INFO

Title: 000096638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -728.233572917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1299 0.5117 1.7844 4.5280

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6199 -94.5131 -93.9905 -0.7209 -10.4232 4.8533

JOB |

Energies

Energy Value Units
SCF Done: -728.233557366 Eh
Zero-point correction 0.305812 Eh
Thermal correction to Energy 0.323665 Eh
Thermal correction to Enthalpy 0.324609 Eh
Thermal correction to Gibbs Free Energy 0.256409 Eh
Sum of electronic and zero-point Energies -727.927745 Eh
Sum of electronic and thermal Energies -727.909893 Eh
Sum of electronic and thermal Enthalpies -727.908949 Eh
Sum of electronic and thermal Free Energies -727.977149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0946 0.2718 -1.9139 4.5280

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0962 -95.4595 -93.6807 -0.2779 -11.3593 -4.8422

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