GENERAL INFO

Title: 000125737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -689.026494405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1959 -3.3701 -1.0256 5.4786

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7845 -97.8416 -86.0695 1.2356 9.8996 -1.7805

JOB |

Energies

Energy Value Units
SCF Done: -689.026428928 Eh
Zero-point correction 0.278094 Eh
Thermal correction to Energy 0.294661 Eh
Thermal correction to Enthalpy 0.295605 Eh
Thermal correction to Gibbs Free Energy 0.228381 Eh
Sum of electronic and zero-point Energies -688.748335 Eh
Sum of electronic and thermal Energies -688.731768 Eh
Sum of electronic and thermal Enthalpies -688.730824 Eh
Sum of electronic and thermal Free Energies -688.798048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1886 -2.9106 2.0001 5.4788

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3744 -95.8504 -88.2849 1.0794 10.2018 5.0519

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