GENERAL INFO

Title: 000091336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59144
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: -404.940413937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1190 -1.1202 -1.7908 2.9920

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3230 -63.7856 -59.8069 1.7824 6.6853 0.3363

JOB |

Energies

Energy Value Units
SCF Done: -404.940410572 Eh
Zero-point correction 0.197749 Eh
Thermal correction to Energy 0.207866 Eh
Thermal correction to Enthalpy 0.208810 Eh
Thermal correction to Gibbs Free Energy 0.161912 Eh
Sum of electronic and zero-point Energies -404.742662 Eh
Sum of electronic and thermal Energies -404.732545 Eh
Sum of electronic and thermal Enthalpies -404.731600 Eh
Sum of electronic and thermal Free Energies -404.778499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0844 1.1511 1.8117 2.9920

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6666 -63.7483 -60.1805 -2.0940 -6.9832 0.3802

Report data Creative Commons License
This HTML file Creative Commons License