GENERAL INFO

Title: 000109465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 1
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: -559.539558410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2836 3.6087 0.7227 3.8978

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7995 -90.9264 -81.5285 -16.4865 -4.5689 4.9712

JOB |

Energies

Energy Value Units
SCF Done: -559.539501000 Eh
Zero-point correction 0.264188 Eh
Thermal correction to Energy 0.278803 Eh
Thermal correction to Enthalpy 0.279747 Eh
Thermal correction to Gibbs Free Energy 0.218234 Eh
Sum of electronic and zero-point Energies -559.275313 Eh
Sum of electronic and thermal Energies -559.260698 Eh
Sum of electronic and thermal Enthalpies -559.259754 Eh
Sum of electronic and thermal Free Energies -559.321267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2172 -3.7024 0.0418 3.8976

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9879 -89.5394 -83.9518 16.9228 1.1292 6.5486

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