GENERAL INFO

Title: 000212249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20NO2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -711.397866109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6774 -3.3736 0.2472 10.2516

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.6431 -80.7918 -88.0336 -1.8533 5.6356 3.8835

JOB |

Energies

Energy Value Units
SCF Done: -711.397737244 Eh
Zero-point correction 0.310085 Eh
Thermal correction to Energy 0.325973 Eh
Thermal correction to Enthalpy 0.326917 Eh
Thermal correction to Gibbs Free Energy 0.266163 Eh
Sum of electronic and zero-point Energies -711.087653 Eh
Sum of electronic and thermal Energies -711.071765 Eh
Sum of electronic and thermal Enthalpies -711.070821 Eh
Sum of electronic and thermal Free Energies -711.131574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7690 2.7180 0.2840 9.1850

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.4507 -83.0347 -86.3033 5.7156 -4.1180 4.9226

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