GENERAL INFO

Title: 000137293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -442.972217376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6054 -0.0700 -0.0005 3.6061

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8224 -58.8855 -72.9804 1.0400 -0.0703 -0.7485

JOB |

Energies

Energy Value Units
SCF Done: -442.972223596 Eh
Zero-point correction 0.202674 Eh
Thermal correction to Energy 0.213919 Eh
Thermal correction to Enthalpy 0.214863 Eh
Thermal correction to Gibbs Free Energy 0.165649 Eh
Sum of electronic and zero-point Energies -442.769549 Eh
Sum of electronic and thermal Energies -442.758305 Eh
Sum of electronic and thermal Enthalpies -442.757360 Eh
Sum of electronic and thermal Free Energies -442.806575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6051 -0.0859 0.0045 3.6061

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6976 -58.8403 -73.0200 0.9627 0.0001 0.0052

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