GENERAL INFO

Title: 000106697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86416
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: -404.915794317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8545 0.0873 -2.9479 4.1044

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0360 -56.9456 -61.5633 -0.4328 -8.4288 -0.7526

JOB |

Energies

Energy Value Units
SCF Done: -404.915769890 Eh
Zero-point correction 0.196702 Eh
Thermal correction to Energy 0.207136 Eh
Thermal correction to Enthalpy 0.208080 Eh
Thermal correction to Gibbs Free Energy 0.161209 Eh
Sum of electronic and zero-point Energies -404.719068 Eh
Sum of electronic and thermal Energies -404.708634 Eh
Sum of electronic and thermal Enthalpies -404.707690 Eh
Sum of electronic and thermal Free Energies -404.754561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6995 -2.6452 3.0587 4.1039

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3756 -69.5212 -62.4352 -4.2916 3.4865 8.5595

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