GENERAL INFO

Title: 000091767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58856
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: -559.528171915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7852 -1.0348 -0.1736 1.3105

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6941 -81.2871 -85.3362 1.0919 1.3859 -3.6174

JOB |

Energies

Energy Value Units
SCF Done: -559.528162351 Eh
Zero-point correction 0.265392 Eh
Thermal correction to Energy 0.278725 Eh
Thermal correction to Enthalpy 0.279669 Eh
Thermal correction to Gibbs Free Energy 0.225666 Eh
Sum of electronic and zero-point Energies -559.262771 Eh
Sum of electronic and thermal Energies -559.249437 Eh
Sum of electronic and thermal Enthalpies -559.248493 Eh
Sum of electronic and thermal Free Energies -559.302497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7773 0.8930 0.5621 1.3106

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9464 -79.3920 -87.3300 -0.3157 -1.6230 -1.1175

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