GENERAL INFO

Title: 000129647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 1 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: -672.967615987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3540 -3.9734 0.3179 4.2098

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4272 -81.0807 -93.5016 5.8749 -0.4032 -1.0077

JOB |

Energies

Energy Value Units
SCF Done: -672.967614381 Eh
Zero-point correction 0.289009 Eh
Thermal correction to Energy 0.305704 Eh
Thermal correction to Enthalpy 0.306648 Eh
Thermal correction to Gibbs Free Energy 0.243966 Eh
Sum of electronic and zero-point Energies -672.678605 Eh
Sum of electronic and thermal Energies -672.661910 Eh
Sum of electronic and thermal Enthalpies -672.660966 Eh
Sum of electronic and thermal Free Energies -672.723648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3801 3.9737 -0.1589 4.2096

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8625 -81.3498 -93.5728 6.3645 -0.3383 -0.3872

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