GENERAL INFO

Title: 000130489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 3 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: -858.517587033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1468 -2.8132 3.6666 5.0957

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0154 -105.2346 -107.8473 2.2340 -4.5201 0.9074

JOB |

Energies

Energy Value Units
SCF Done: -858.517557711 Eh
Zero-point correction 0.314703 Eh
Thermal correction to Energy 0.332127 Eh
Thermal correction to Enthalpy 0.333071 Eh
Thermal correction to Gibbs Free Energy 0.267344 Eh
Sum of electronic and zero-point Energies -858.202854 Eh
Sum of electronic and thermal Energies -858.185430 Eh
Sum of electronic and thermal Enthalpies -858.184486 Eh
Sum of electronic and thermal Free Energies -858.250213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5918 2.9758 -3.2240 5.0958

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3389 -106.0849 -106.9128 -2.8623 -0.1875 0.9698

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