GENERAL INFO

Title: 000087644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -404.956707664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2908 -2.9432 0.0213 3.2139

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8107 -61.9763 -62.7097 -3.7180 -0.0323 0.0500

JOB |

Energies

Energy Value Units
SCF Done: -404.956701051 Eh
Zero-point correction 0.195962 Eh
Thermal correction to Energy 0.206882 Eh
Thermal correction to Enthalpy 0.207826 Eh
Thermal correction to Gibbs Free Energy 0.159991 Eh
Sum of electronic and zero-point Energies -404.760739 Eh
Sum of electronic and thermal Energies -404.749819 Eh
Sum of electronic and thermal Enthalpies -404.748875 Eh
Sum of electronic and thermal Free Energies -404.796710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2398 2.9651 -0.0009 3.2139

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6960 -62.6038 -62.7093 -3.7109 -0.0485 -0.0036

Report data Creative Commons License
This HTML file Creative Commons License