GENERAL INFO

Title: 000007603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4262
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: -404.952641688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0211 -1.0680 -0.0765 2.2872

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2793 -55.3663 -65.9375 -0.1238 0.1220 0.0410

JOB |

Energies

Energy Value Units
SCF Done: -404.952641839 Eh
Zero-point correction 0.197303 Eh
Thermal correction to Energy 0.207238 Eh
Thermal correction to Enthalpy 0.208182 Eh
Thermal correction to Gibbs Free Energy 0.161997 Eh
Sum of electronic and zero-point Energies -404.755339 Eh
Sum of electronic and thermal Energies -404.745404 Eh
Sum of electronic and thermal Enthalpies -404.744459 Eh
Sum of electronic and thermal Free Energies -404.790645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0089 -1.0904 0.0789 2.2872

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7150 -55.4538 -65.9366 -0.0304 0.1282 -0.0681

Report data Creative Commons License
This HTML file Creative Commons License